ChemSpider 2D Image | Methyl N-(thioxomethylene)valinate | C7H11NO2S

Methyl N-(thioxomethylene)valinate

  • Molecular FormulaC7H11NO2S
  • Average mass173.233 Da
  • Monoisotopic mass173.051056 Da
  • ChemSpider ID128358

More details:

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

Methyl 2-isothiocyanato-3-methylbutanoate
Methyl 2-isothiocyanato-3-methylbutyrate
Methyl N-(thioxomethylene)valinate [ACD/IUPAC Name]
Methyl-N-(thioxomethylen)valinat [German] [ACD/IUPAC Name]
N-(Thioxométhylène)valinate de méthyle [French] [ACD/IUPAC Name]
Valine, N-carbonothioyl-, methyl ester [ACD/Index Name]
(2S)-2-isothiocyanato-3-methylbutanoic acid methyl ester
114877-91-7 [RN]
21055-41-4 [RN]
Butanoic acid,2-isothiocyanato-3-methyl-, methyl ester
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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: 230.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 93.0±22.6 °C
    Index of Refraction: 1.499
    Molar Refractivity: 46.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.26
    ACD/KOC (pH 5.5): 445.83
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.26
    ACD/KOC (pH 7.4): 445.83
    Polar Surface Area: 71 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 30.6±7.0 dyne/cm
    Molar Volume: 159.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  837.6
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2590.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -1.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8268  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4404
   Biowin6 (MITI Non-Linear Model):   0.4575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4375
 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):  15.1 Pa (0.113 mm Hg)
  Log Koa (Koawin est  ): 4.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  2.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-006 
       Mackay model           :  1.59E-005 
       Octanol/air (Koa) model:  2.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6781 E-12 cm3/molecule-sec
      Half-Life =     2.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.968 (BCF = 9.299)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000345 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.577  hours
    Half-Life from Model Lake :      149.4  hours   (6.224 days)

 Removal In Wastewater Treatment:
    Total removal:              15.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:               13.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.4            69.8         1000       
   Water     29              360          1000       
   Soil      60.5            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 286 hr

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