ChemSpider 2D Image | Allyl methylcarbamodithioate | C5H9NS2

Allyl methylcarbamodithioate

  • Molecular FormulaC5H9NS2
  • Average mass147.262 Da
  • Monoisotopic mass147.017639 Da
  • ChemSpider ID3525234

More details:

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

Allyl methylcarbamodithioate [ACD/IUPAC Name]
Allyl-methylcarbamodithioat [German] [ACD/IUPAC Name]
Carbamodithioic acid, N-methyl-, 2-propen-1-yl ester [ACD/Index Name]
Méthylcarbamodithioate d'allyle [French] [ACD/IUPAC Name]
13037-12-2 [RN]
CARBAMODITHIOIC ACID,METHYL-, 2-PROPENYL ESTER (9CI)
MFCD19222552
prop-2-enyl N-methylcarbamodithioate

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

NSC86018 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 187.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 67.2±25.4 °C
Index of Refraction: 1.568
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.11
ACD/KOC (pH 5.5): 207.47
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.11
ACD/KOC (pH 7.4): 207.47
Polar Surface Area: 69 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 133.9±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0866  (Modified Grain method)
    Subcooled liquid VP: 0.0913 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):  4.424e+004
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6488e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.793E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -2.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2990
   Biowin6 (MITI Non-Linear Model):   0.3160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 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):  12.2 Pa (0.0913 mm Hg)
  Log Koa (Koawin est  ): 4.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-007 
       Octanol/air (Koa) model:  2.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.9E-006 
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  2.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5500 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.54
      Log Koc:  1.424 

 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 = 0.431 (BCF = 2.697)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.42  hours
    Half-Life from Model Lake :      226.3  hours   (9.429 days)

 Removal In Wastewater Treatment:
    Total removal:               5.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                3.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.552           2.32         1000       
   Water     40.3            360          1000       
   Soil      59              720          1000       
   Sediment  0.0943          3.24e+003    0          
     Persistence Time: 289 hr

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