ChemSpider 2D Image | Orbencarb | C12H16ClNOS

Orbencarb

  • Molecular FormulaC12H16ClNOS
  • Average mass257.780 Da
  • Monoisotopic mass257.064117 Da
  • ChemSpider ID33829

More details:

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

2AZ38X9JHS
34622-58-7 [RN]
Carbamothioic acid, diethyl-, S-((2-chlorophenyl)methyl) ester (9CI)
Carbamothioic acid, N,N-diethyl-, S-[(2-chlorophenyl)methyl] ester [ACD/Index Name]
Diéthylcarbamothioate de S-(2-chlorobenzyle) [French] [ACD/IUPAC Name]
Diéthylthiocarbamate de S-(2-chlorobenzyle)
EZ7259400
MFCD00145041
Orbencarb [ISO]
orthobencarb
More...

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

1968914 [DBID]
33362_RIEDEL [DBID]
B 3356 [DBID]
BRN 1968914 [DBID]
C11087 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1922 (estimated with error: 89) NIST Spectra mainlib_290493

    • Retention Index (Normal Alkane):

      1919.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 34622587; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 350.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.8±28.4 °C
Index of Refraction: 1.563
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 191.16
ACD/KOC (pH 5.5): 1494.98
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 191.16
ACD/KOC (pH 7.4): 1494.98
Polar Surface Area: 46 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 218.6±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) =  3.90
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-005  (Modified Grain method)
    MP  (exp database):  9 deg C
    BP  (exp database):  158 @ 1 mm Hg deg C
    VP  (exp database):  9.30E-05 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.2
       log Kow used: 3.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  24 mg/L (23 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.054 mg/L
    Wat Sol (Exper. database match) =  24.00
       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 :   3.93E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.31E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.345E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (exp database)
  Log Kaw used:  -4.271  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.1600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0624
 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):  0.0124 Pa (9.3E-005 mm Hg)
  Log Koa (Koawin est  ): 7.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00866 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.000986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3939 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2732
      Log Koc:  3.436 

 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 = 1.941 (BCF = 87.32)
       log Kow used: 3.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      719.2  hours   (29.97 days)
    Half-Life from Model Lake :       7981  hours   (332.5 days)

 Removal In Wastewater Treatment:
    Total removal:              11.60  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.389           10.1         1000       
   Water     18              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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