ChemSpider 2D Image | Methyl (1Z)-4-sulfanylbutanimidate | C5H11NOS

Methyl (1Z)-4-sulfanylbutanimidate

  • Molecular FormulaC5H11NOS
  • Average mass133.212 Da
  • Monoisotopic mass133.056137 Da
  • ChemSpider ID110454

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-4-Sulfanylbutanimidate de méthyle [French] [ACD/IUPAC Name]
Butanimidic acid, 4-mercapto-, methyl ester, (1Z)- [ACD/Index Name]
Methyl (1Z)-4-sulfanylbutanimidate [ACD/IUPAC Name]
Methyl-(1Z)-4-sulfanylbutanimidat [German] [ACD/IUPAC Name]
64821-63-2 [RN]
Butanimidic acid, 4-mercapto-, methyl ester [ACD/Index Name]
methyl 4-mercaptobutyrimidate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 168.2±42.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 55.5±27.9 °C
Index of Refraction: 1.494
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 34.35
Polar Surface Area: 72 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 32.3±7.0 dyne/cm
Molar Volume: 123.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.164  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1876
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1893.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)
       Esters (imidic)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -4.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.7535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.4970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8345
 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):  20.3 Pa (0.152 mm Hg)
  Log Koa (Koawin est  ): 6.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  2.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  2.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7243 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.21
      Log Koc:  1.384 

 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 = 0.812 (BCF = 6.493)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      315.5  hours   (13.14 days)
    Half-Life from Model Lake :       3538  hours   (147.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.604           5.38         1000       
   Water     32.3            360          1000       
   Soil      67              720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 412 hr

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