ChemSpider 2D Image | Fenobucarb | C12H17NO2

Fenobucarb

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID18452

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(butan-2-yl)phenyl methylcarbamate
2-sec-Butylphenyl methylcarbamate [ACD/IUPAC Name]
2-sec-Butylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
3766-81-2 [RN]
Bassa [Trade name]
BPMC
fenobcarb
Fenobucarb [BSI] [ISO] [Wiki]
Fenocarb
Méthylcarbamate de 2-sec-butylphényle [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45488_RIEDEL [DBID]
AI3-27212 [DBID]
BAY 41637 [DBID]
Bayer 41637 [DBID]
BRN 2052332 [DBID]
C14425 [DBID]
PS1046_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1606 (estimated with error: 89) NIST Spectra mainlib_236323, replib_214114, replib_291844
      1608 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 3766812; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1563.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 3766812; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      1584 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 80C(1min)=> 10C/min =>150C=> 3C/min =>220C => 40C/min =>280C; CAS no: 3766812; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ma, X.; Li, C.; Tao, C.; Liu, W.; Zheng, S., Multi-residue determination of 41 insecticides in garlic by gas chromatography and ion trap mass spectrometry using the selective ion storage technique, Rapid Commun. Mass Spectrom., 15, 2001, 15-19.) NIST Spectra nist ri
      1596.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 3766812; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1562 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3766812; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1617 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 3766812; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri
      1609 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 3766812; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1602.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 3766812; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1608 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 3766812; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      1601.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 3766812; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      1621 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 3766812; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri
      1605.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 3766812; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri
      1601.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 3766812; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) NIST Spectra nist ri
      1618 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 200 0C ^ 10 0C/min -> 280 0C (2 min); CAS no: 3766812; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawata, K.; Mukai, H.; Tanabe, H.; Yasuhara, A., Annual variation of insecticides in precipitation in rural Japan, Bull. Environ. Contam. Toxicol., 57, 1996, 853-858.) NIST Spectra nist ri
      2148 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3766812; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
    • Retention Index (Linear):

      1567 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 3766812; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1570 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 3766812; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      1612 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 3766812; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 282.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.7±22.6 °C
Index of Refraction: 1.505
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.65
ACD/KOC (pH 5.5): 910.72
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.65
ACD/KOC (pH 7.4): 910.71
Polar Surface Area: 38 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 202.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.86
    Log Kow (Exper. database match) =  2.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00302  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  112.5 @ 0.02 mm Hg deg C
    VP  (exp database):  1.43E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000166 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  169.6
       log Kow used: 2.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  420 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.19 mg/L
    Wat Sol (Exper. database match) =  420.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.91E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (exp database)
  Log Kaw used:  -5.617  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.8391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1258
   Biowin6 (MITI Non-Linear Model):   0.1408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1603
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 8.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  6.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9874 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.7
      Log Koc:  2.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.714  days   
  Kb Half-Life at pH 7:      17.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.441 (BCF = 27.58)
       log Kow used: 2.78 (expkow database)

 Volatilization from Water:
    Henry LC:  5.91E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.426E+004  hours   (594.3 days)
    Half-Life from Model Lake : 1.557E+005  hours   (6489 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           23.4         1000       
   Water     16.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.231           8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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