ChemSpider 2D Image | Methyl N-ethylcarbamimidothioate | C4H10N2S

Methyl N-ethylcarbamimidothioate

  • Molecular FormulaC4H10N2S
  • Average mass118.201 Da
  • Monoisotopic mass118.056465 Da
  • ChemSpider ID10532411

More details:

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

44595-80-4 [RN]
Carbamimidothioic acid, ethyl-, methyl ester
Carbamimidothioic acid, N-ethyl-, methyl ester [ACD/Index Name]
Methyl N-ethylcarbamimidothioate [ACD/IUPAC Name]
Methyl-N-ethylcarbamimidothioat [German] [ACD/IUPAC Name]
N-Éthylcarbamimidothioate de méthyle [French] [ACD/IUPAC Name]
methyl ethylcarbamimidothioate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 144.5±23.0 °C at 760 mmHg
    Vapour Pressure: 5.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.2±3.0 kJ/mol
    Flash Point: 41.2±22.6 °C
    Index of Refraction: 1.515
    Molar Refractivity: 33.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.08
    Polar Surface Area: 61 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 35.5±7.0 dyne/cm
    Molar Volume: 110.7±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.351  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9818
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7654e+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 :   7.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.560E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -6.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.3969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  42.8 Pa (0.321 mm Hg)
  Log Koa (Koawin est  ): 7.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-008 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-006 
       Mackay model           :  5.61E-006 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6143 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.2
      Log Koc:  2.134 

 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 = 0.216 (BCF = 1.645)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.003E+004  hours   (3751 days)
    Half-Life from Model Lake : 9.823E+005  hours   (4.093E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.114           3.44         1000       
   Water     35.1            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 529 hr

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