ChemSpider 2D Image | Ethylenethiourea | C3H6N2S

Ethylenethiourea

  • Molecular FormulaC3H6N2S
  • Average mass102.158 Da
  • Monoisotopic mass102.025169 Da
  • ChemSpider ID2005851

More details:



Featured data source



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

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96-45-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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CCRIS 298 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 148.3±23.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 43.5±22.6 °C
Index of Refraction: 1.626
Molar Refractivity: 28.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.36
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.36
Polar Surface Area: 56 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 80.0±5.0 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) =  -0.49
    Log Kow (Exper. database match) =  -0.66
       Exper. Ref:  Govers,H et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    MP  (exp database):  203 deg C
    BP  (exp database):  347.18 deg C
    Subcooled liquid VP: 0.000154 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):  2.105e+005
       log Kow used: -0.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (30 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42637 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (exp database)
  Log Kaw used:  -4.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9091
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9192  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5743
   Biowin6 (MITI Non-Linear Model):   0.7182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0282
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 4.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  3.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  3.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6756 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.511
      Log Koc:  0.814 

 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: -0.66 (expkow database)

 Volatilization from Water:
    Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1762  hours   (73.42 days)
    Half-Life from Model Lake : 1.931E+004  hours   (804.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           1.84         1000       
   Water     48              360          1000       
   Soil      51.6            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 342 hr




                    

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