ChemSpider 2D Image | benzylthiourea | C8H10N2S

benzylthiourea

  • Molecular FormulaC8H10N2S
  • Average mass166.243 Da
  • Monoisotopic mass166.056473 Da
  • ChemSpider ID644434

More details:






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

1-Benzyl-2-thiourea
1-Benzylthioharnstoff [German] [ACD/IUPAC Name]
1-Benzylthiourea [ACD/IUPAC Name]
1-Benzylthiourée [French] [ACD/IUPAC Name]
210-709-9 [EINECS]
621-83-0 [RN]
Benzylisothiourea
Benzylthiopseudourea
benzylthiourea
MFCD00041370 [MDL number]
More...

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

MRP6Y7412K [DBID]
AIDS114927 [DBID]
AIDS-114927 [DBID]
NSC 15510 [DBID]
NSC15510 [DBID]
UNII:MRP6Y7412K [DBID]
ZINC00167243 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 300.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.8±25.9 °C
Index of Refraction: 1.638
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 69.56
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.63
ACD/KOC (pH 7.4): 69.56
Polar Surface Area: 70 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 139.7±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000743  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  1.194e+005
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -5.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0066
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8182  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3296
   Biowin6 (MITI Non-Linear Model):   0.2867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0019
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 6.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5313 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.4
      Log Koc:  2.211 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.696E+004  hours   (1123 days)
    Half-Life from Model Lake : 2.942E+005  hours   (1.226E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.227           2.63         1000       
   Water     41.4            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 418 hr




                    

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