ChemSpider 2D Image | DIBENZYLTHIOUREA | C15H16N2S

DIBENZYLTHIOUREA

  • Molecular FormulaC15H16N2S
  • Average mass256.366 Da
  • Monoisotopic mass256.103424 Da
  • ChemSpider ID2756690

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

1,1-Dibenzylthioharnstoff [German] [ACD/IUPAC Name]
1,1-Dibenzylthiourea [ACD/IUPAC Name]
1,1-Dibenzyl-thiourea
1,1-Dibenzylthiourée [French] [ACD/IUPAC Name]
40398-34-3 [RN]
dibenzyl-thiourea
DIBENZYLTHIOUREA
Thiourea, bis(phenylmethyl)-
Thiourea, N,N-bis(phenylmethyl)- [ACD/Index Name]
"1,1-DIBENZYLTHIOUREA"|"1,1-DIBENZYLTHIOUREA"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04298863 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±29.6 °C
    Index of Refraction: 1.660
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.88
    ACD/KOC (pH 5.5): 1219.85
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.89
    ACD/KOC (pH 7.4): 1219.90
    Polar Surface Area: 61 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 215.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.74E-005 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):  933.6
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -6.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0918
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0469
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2644
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.000729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.0551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0625 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8502
      Log Koc:  3.930 

 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 = 1.443 (BCF = 27.71)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+005  hours   (7875 days)
    Half-Life from Model Lake : 2.062E+006  hours   (8.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0295          2.25         1000       
   Water     15.8            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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