ChemSpider 2D Image | 1,3-Bis(methylsulfanyl)-2-propanyl (4-chlorophenyl)carbamate | C12H16ClNO2S2

1,3-Bis(methylsulfanyl)-2-propanyl (4-chlorophenyl)carbamate

  • Molecular FormulaC12H16ClNO2S2
  • Average mass305.844 Da
  • Monoisotopic mass305.031097 Da
  • ChemSpider ID2083755

More details:

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

(4-Chlorophényl)carbamate de 1,3-bis(méthylsulfanyl)-2-propanyle [French] [ACD/IUPAC Name]
1,3-Bis(methylsulfanyl)-2-propanyl (4-chlorophenyl)carbamate [ACD/IUPAC Name]
1,3-Bis(methylsulfanyl)-2-propanyl-(4-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
2-(methylthio)-1-[(methylthio)methyl]ethyl N-(4-chlorophenyl)carbamate
Carbamic acid, N-(4-chlorophenyl)-, 2-(methylthio)-1-[(methylthio)methyl]ethyl ester [ACD/Index Name]
1,3-BIS(METHYLSULFANYL)PROPAN-2-YL-N-(4-CHLOROPHENYL)CARBAMATE

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

ZINC00140802 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.2±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 881.35
ACD/KOC (pH 5.5): 4464.15
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 881.34
ACD/KOC (pH 7.4): 4464.10
Polar Surface Area: 89 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 235.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.24E-005 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):  12.16
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.0878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1532
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2209
 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):  0.00299 Pa (2.24E-005 mm Hg)
  Log Koa (Koawin est  ): 13.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  5.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.035 
       Mackay model           :  0.0744 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9862 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2640
      Log Koc:  3.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.447E-004  L/mol-sec
  Kb Half-Life at pH 8:      49.385  years  
  Kb Half-Life at pH 7:     493.847  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.978 (BCF = 95.07)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.15E+008  hours   (1.313E+007 days)
    Half-Life from Model Lake : 3.437E+009  hours   (1.432E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       2.51e-005       5.14         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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