ChemSpider 2D Image | O-Propyl [3-(methylsulfanyl)propyl]carbamothioate | C8H17NOS2

O-Propyl [3-(methylsulfanyl)propyl]carbamothioate

  • Molecular FormulaC8H17NOS2
  • Average mass207.357 Da
  • Monoisotopic mass207.075150 Da
  • ChemSpider ID17267120

More details:

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

[3-(Méthylsulfanyl)propyl]carbamothioate de O-propyle [French] [ACD/IUPAC Name]
Carbamothioic acid, N-[3-(methylthio)propyl]-, O-propyl ester [ACD/Index Name]
O-Propyl [3-(methylsulfanyl)propyl]carbamothioate [ACD/IUPAC Name]
O-Propyl-[3-(methylsulfanyl)propyl]carbamothioat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.4±27.9 °C
Index of Refraction: 1.526
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.99
ACD/KOC (pH 5.5): 387.50
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.99
ACD/KOC (pH 7.4): 387.51
Polar Surface Area: 79 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 194.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  251.9
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.870E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -5.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7284
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2997
   Biowin6 (MITI Non-Linear Model):   0.2984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8069
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 8.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2627 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.71
      Log Koc:  1.223 

 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 = 1.285 (BCF = 19.29)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+004  hours   (425.9 days)
    Half-Life from Model Lake : 1.116E+005  hours   (4651 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.109           2.64         1000       
   Water     21.3            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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