ChemSpider 2D Image | Pyributicarb | C18H22N2O2S

Pyributicarb

  • Molecular FormulaC18H22N2O2S
  • Average mass330.444 Da
  • Monoisotopic mass330.140198 Da
  • ChemSpider ID84390

More details:

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

(6-Méthoxy-2-pyridinyl)méthylcarbamothioate de O-[3-(2-méthyl-2-propanyl)phényle] [French] [ACD/IUPAC Name]
(6-Méthoxy-2-pyridinyl)méthylthiocarbamate de O-[3-(2-méthyl-2-propanyl)phényle]
1-(3-tert-butylphenoxy)-N-(6-methoxypyridin-2-yl)-N-methylmethanethioamide
88678-67-5 [RN]
Carbamothioic acid, N-(6-methoxy-2-pyridinyl)-N-methyl-, O-[3-(1,1-dimethylethyl)phenyl] ester [ACD/Index Name]
O-(3-(tert-Butyl)phenyl) (6-methoxypyridin-2-yl)(methyl)carbamothioate
O-(3-tert-Butylphenyl) (6-methoxypyridin-2-yl)methylcarbamothioate
O-(3-tert-Butylphenyl)-(6-methoxypyridin-2-yl)methylthiocarbamat
O-[3-(1,1-Dimethylethyl)phenyl] (6-methoxy-2-pyridinyl)methylcarbamothioate
O-[3-(2-Methyl-2-propanyl)phenyl] (6-methoxy-2-pyridinyl)methylcarbamothioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EZI481Y8N1 [DBID]
TSH 888 [DBID]
TSH-888 [DBID]
UNII:EZI481Y8N1 [DBID]
UNII-EZI481Y8N1 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl group s, and the hydrogen of the hydroxy group is replaced by a <ital>p</ital>-<ital>tert</ital>-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. ChEBI CHEBI:81736
      A monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl group s, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. ChEBI CHEBI:81736
  • Gas Chromatography

    • Retention Index (Kovats):

      2426 (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: 88678675; 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):

      2405.7 (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: 88678675; 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
      2436 (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: 88678675; 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
      2426 (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: 88678675; 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
      2425.6 (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: 88678675; 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
      2431.3 (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: 88678675; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 427.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2102.42
ACD/KOC (pH 5.5): 8317.49
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2102.53
ACD/KOC (pH 7.4): 8317.92
Polar Surface Area: 67 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 284.7±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) =  5.34
    Log Kow (Exper. database match) =  5.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-007  (Modified Grain method)
    MP  (exp database):  86 deg C
    VP  (exp database):  2.02E-06 mm Hg at 40 deg C
    Subcooled liquid VP: 2.65E-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):  0.306
       log Kow used: 5.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.32 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38354 mg/L
    Wat Sol (Exper. database match) =  0.32
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.776E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (exp database)
  Log Kaw used:  -6.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4632
   Biowin2 (Non-Linear Model)     :   0.1434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9378  (months      )
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2551
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5962 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1209
      Log Koc:  3.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.289 (BCF = 1944)
       log Kow used: 5.18 (expkow database)

 Volatilization from Water:
    Henry LC:  8.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+005  hours   (5133 days)
    Half-Life from Model Lake : 1.344E+006  hours   (5.6E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0141          1.27         1000       
   Water     6.7             1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  30.1            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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