ChemSpider 2D Image | 2-Cyclopropylethanethioamide | C5H9NS

2-Cyclopropylethanethioamide

  • Molecular FormulaC5H9NS
  • Average mass115.197 Da
  • Monoisotopic mass115.045570 Da
  • ChemSpider ID11188315

More details:

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

2-Cyclopropylethanethioamide [ACD/IUPAC Name]
2-Cyclopropyléthanethioamide [French] [ACD/IUPAC Name]
2-Cyclopropylethanthioamid [German] [ACD/IUPAC Name]
Cyclopropaneethanethioamide [ACD/Index Name]
1154385-73-5 [RN]
2-CYCLOPROPYLETHANIMIDOTHIOIC ACID
2-Cyclopropylthioacetamide
MFCD12138805 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 196.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 72.5±22.6 °C
Index of Refraction: 1.599
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.05
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 41.06
Polar Surface Area: 58 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 99.5±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.544  (Modified Grain method)
    Subcooled liquid VP: 0.544 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):  4.236e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9728.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -3.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5974
   Biowin6 (MITI Non-Linear Model):   0.7025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0936
 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):  72.5 Pa (0.544 mm Hg)
  Log Koa (Koawin est  ): 4.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-008 
       Octanol/air (Koa) model:  2.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-006 
       Mackay model           :  3.31E-006 
       Octanol/air (Koa) model:  2.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5418 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.68
      Log Koc:  1.271 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.59  hours   (3.983 days)
    Half-Life from Model Lake :       1133  hours   (47.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             11.4         1000       
   Water     46.8            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 333 hr

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