ChemSpider 2D Image | 1-(4-Methylbenzyl)-3-phenylthiourea | C15H16N2S

1-(4-Methylbenzyl)-3-phenylthiourea

  • Molecular FormulaC15H16N2S
  • Average mass256.366 Da
  • Monoisotopic mass256.103424 Da
  • ChemSpider ID2541843

More details:

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

1-(4-METHYLBENZYL)-3-PHENYL-2-THIOUREA
1-(4-Methylbenzyl)-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-3-phenylthiourea [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-3-phénylthiourée [French] [ACD/IUPAC Name]
35305-48-7 [RN]
MFCD00033390 [MDL number]
Thiourea, N-[(4-methylphenyl)methyl]-N'-phenyl- [ACD/Index Name]
{[(4-methylphenyl)methyl]amino}(phenylamino)methane-1-thione
1-[(4-methylphenyl)methyl]-3-phenylthiourea
3-[(4-methylphenyl)methyl]-1-phenylthiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC158825 [DBID]
ZINC00398666 [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: 393.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±28.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.55
    ACD/KOC (pH 5.5): 1585.62
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.54
    ACD/KOC (pH 7.4): 1585.60
    Polar Surface Area: 56 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 216.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  162.2
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0184
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1358
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7516
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6817 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1853
      Log Koc:  3.268 

 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 = 2.128 (BCF = 134.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.515E+004  hours   (2298 days)
    Half-Life from Model Lake : 6.017E+005  hours   (2.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0539          2.13         1000       
   Water     15.1            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  1.64            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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