ChemSpider 2D Image | Carbosulfan | C20H32N2O3S

Carbosulfan

  • Molecular FormulaC20H32N2O3S
  • Average mass380.545 Da
  • Monoisotopic mass380.213348 Da
  • ChemSpider ID37764

More details:

Featured data source
The Merck Index Online

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

((Dibutylamino)thio)methylcarbamic acid 2,2-dimethyl-2,3-dihydro-7-benzofuranyl ester
[(Dibutylamino)sulfanyl]méthylcarbamate de 2,2-diméthyl-2,3-dihydro-1-benzofur-7-yle
[(Dibutylamino)sulfanyl]méthylcarbamate de 2,2-diméthyl-2,3-dihydro-1-benzofuran-7-yle [French] [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1-benzofur-7-yl-[(dibutylamino)sulfanyl]methylcarbamat
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl]methylcarbamate [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl-[(dibutylamino)sulfanyl]methylcarbamat [German] [ACD/IUPAC Name]
2,3-Dihydro-2,2-dimethylbenzofuran-7-yl (dibutylaminothio)methylcarbamate
259-565-9 [EINECS]
55285-14-8 [RN]
Carbamic acid, [(dibutylamino)thio]methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-29259 [DBID]
BRN 1397995 [DBID]
Caswell No. 463C [DBID]
EPA Pesticide Chemical Code 090602 [DBID]
FMC 35001 [DBID]
RCRA waste no. P189 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0945

    • Bio Activity:

      Carbosulfan inhibited relatively potently CYP3A4 and moderately CYP1A1/2 and CYP2C19 in pooled HLM (human livers). Carbosulfan activation is predominantly catalyzed in humans by CYP3A4. MedChem Express HY-B2015
      Cytochrome P450 MedChem Express HY-B2015
      Metabolism/Protease; MedChem Express HY-B2015
  • Gas Chromatography

    • Retention Index (Kovats):

      2694 (estimated with error: 89) NIST Spectra mainlib_290463, replib_366435, replib_290247
      2407 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 55285148; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2441.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 55285148; 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
      2479.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 55285148; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.5±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5261.45
ACD/KOC (pH 5.5): 16018.25
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5284.42
ACD/KOC (pH 7.4): 16088.17
Polar Surface Area: 67 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 346.1±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.1363
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.719 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -5.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2519
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9734
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 10.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.0258 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.516 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.069E+004
      Log Koc:  4.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.210E-008  L/mol-sec
  Kb Half-Life at pH 8: 6.842E+005  years  
  Kb Half-Life at pH 7: 6.842E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.332 (BCF = 2146)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+004  hours   (664.7 days)
    Half-Life from Model Lake : 1.742E+005  hours   (7258 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0126          0.436        1000       
   Water     9.49            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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