ChemSpider 2D Image | 1,3-Bis(methylene)thiourea | C3H4N2S

1,3-Bis(methylene)thiourea

  • Molecular FormulaC3H4N2S
  • Average mass100.142 Da
  • Monoisotopic mass100.009521 Da
  • ChemSpider ID2528153

More details:

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

1,3-Bis(methylene)thiourea [ACD/IUPAC Name]
1,3-Diméthylènethiourée [French] [ACD/IUPAC Name]
1,3-Dimethylenthioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N,N'-bis(methylene)- [ACD/Index Name]

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

NCIOpen2_002044 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 154.1±23.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 37.8±30.4 °C
Index of Refraction: 1.522
Molar Refractivity: 29.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.21
ACD/KOC (pH 5.5): 277.82
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.21
ACD/KOC (pH 7.4): 277.82
Polar Surface Area: 57 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 96.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  856.7
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5131
   Biowin6 (MITI Non-Linear Model):   0.6210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  1.14E+003 Pa (8.57 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-009 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.48E-008 
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  2.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8680 E-12 cm3/molecule-sec
      Half-Life =     5.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.39
      Log Koc:  1.016 

 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 = 1.225 (BCF = 16.78)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.0647 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.03  hours
    Half-Life from Model Lake :      95.15  hours   (3.964 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.18  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.06  percent
    Total to Air:               95.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.7            137          1000       
   Water     50.9            360          1000       
   Soil      4.06            720          1000       
   Sediment  0.354           3.24e+003    0          
     Persistence Time: 121 hr

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