ChemSpider 2D Image | 1383873 | C12H15NO4

1383873

  • Molecular FormulaC12H15NO4
  • Average mass237.252 Da
  • Monoisotopic mass237.100113 Da
  • ChemSpider ID26024

More details:






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

1383873
16655-82-6 [RN]
2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(methylcarbamate)
3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-, 7-(methylcarbamate) [ACD/Index Name]
3-Hydroxy carbofuran
3-Hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofur-7-yl-methylcarbamat
3-Hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl-methylcarbamat [German] [ACD/IUPAC Name]
3-Hydroxycarbofuran
FB9500000
More...

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

7J7N7A61BJ [DBID]
UNII:7J7N7A61BJ [DBID]
36550_RIEDEL [DBID]
37896_RIEDEL [DBID]
BRN 1383873 [DBID]
F2053_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D0903
  • Gas Chromatography
    • Retention Index (Kovats):

      1937 (estimated with error: 89) NIST Spectra mainlib_60422, replib_54019, replib_290045, replib_290387
    • Retention Index (Normal Alkane):

      1835.4 (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: 16655826; 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
      1835.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 16655826; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      1841.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 16655826; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1849.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 16655826; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 344.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 162.2±27.9 °C
Index of Refraction: 1.553
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.44
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.44
Polar Surface Area: 68 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 191.4±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-007  (Modified Grain method)
    Subcooled liquid VP: 4.92E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6207
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -11.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8208
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4029
   Biowin6 (MITI Non-Linear Model):   0.3781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3207
 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):  0.000656 Pa (4.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0289 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+010  hours   (6.305E+008 days)
    Half-Life from Model Lake : 1.651E+011  hours   (6.878E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.44e-007       6.58         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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