ChemSpider 2D Image | Cyclopropanecarbothioamide | C4H7NS

Cyclopropanecarbothioamide

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID11188203

More details:






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

Cyclopropancarbothioamid [German] [ACD/IUPAC Name]
Cyclopropanecarbothioamide [ACD/Index Name] [ACD/IUPAC Name]
Cyclopropanecarbothioamide [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD09469287 [MDL number]
[20295-34-5]
20295-34-5 [RN]
2292-16-2 [RN]
24345-74-2 [RN]
aminocyclopropylmethane-1-thione
CYCLO(-PHE-TRP)
More...

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

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 176.9±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 60.8±22.6 °C
Index of Refraction: 1.656
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.30
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.30
Polar Surface Area: 58 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 79.5±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.236e+005
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -3.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9095
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5897
   Biowin6 (MITI Non-Linear Model):   0.6973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0676
 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):  199 Pa (1.49 mm Hg)
  Log Koa (Koawin est  ): 3.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  1.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-007 
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  8.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1287 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.34
      Log Koc:  1.015 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      118.6  hours   (4.94 days)
    Half-Life from Model Lake :       1378  hours   (57.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            12.1         1000       
   Water     47.7            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 333 hr




                    

Click to predict properties on the Chemicalize site






Advertisement