ChemSpider 2D Image | methyl 2-isothiocyanatopropanoate | C5H7NO2S

methyl 2-isothiocyanatopropanoate

  • Molecular FormulaC5H7NO2S
  • Average mass145.180 Da
  • Monoisotopic mass145.019745 Da
  • ChemSpider ID2015416

More details:

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

21055-39-0 [RN]
Alanine, N-carbonothioyl-, methyl ester [ACD/Index Name]
methyl 2-isothiocyanatopropanoate
Methyl N-(thioxomethylene)alaninate [ACD/IUPAC Name]
Methyl-N-(thioxomethylen)alaninat [German] [ACD/IUPAC Name]
N-(Thioxométhylène)alaninate de méthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-isothiocyanato-, methyl ester
[21055-39-0] [RN]
26349-75-7 [RN]
Methyl 2-isothiocyanatopropionate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 198.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 74.0±22.6 °C
    Index of Refraction: 1.502
    Molar Refractivity: 37.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.83
    ACD/KOC (pH 5.5): 191.55
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.83
    ACD/KOC (pH 7.4): 191.55
    Polar Surface Area: 71 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 32.3±7.0 dyne/cm
    Molar Volume: 128.2±7.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.481  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6708
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -2.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5741
   Biowin6 (MITI Non-Linear Model):   0.6726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6829
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  58.5 Pa (0.439 mm Hg)
  Log Koa (Koawin est  ): 3.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-008 
       Octanol/air (Koa) model:  5.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.1E-006 
       Octanol/air (Koa) model:  4.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9863 E-12 cm3/molecule-sec
      Half-Life =    10.845 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.868
      Log Koc:  0.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.269 (BCF = 1.857)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000196 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.829  hours
    Half-Life from Model Lake :      153.7  hours   (6.405 days)

 Removal In Wastewater Treatment:
    Total removal:              10.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                8.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.2            260          1000       
   Water     39.6            360          1000       
   Soil      41.1            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 251 hr

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