ChemSpider 2D Image | MFCD00158843 | C15H16N2S

MFCD00158843

  • Molecular FormulaC15H16N2S
  • Average mass256.366 Da
  • Monoisotopic mass256.103424 Da
  • ChemSpider ID4305124

More details:

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

1-(α-METHYLBENZYL)-3-PHENYLTHIOUREA
1-Phenyl-3-(1-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-(1-phenylethyl)thiourea [ACD/IUPAC Name]
1-Phényl-3-(1-phényléthyl)thiourée [French] [ACD/IUPAC Name]
MFCD00158843
Thiourea, N-phenyl-N'-(1-phenylethyl)- [ACD/Index Name]
(phenylamino)[(phenylethyl)amino]methane-1-thione
1-(b-Phenethyl)-3-phenyl-2-thiourea
1-(β-Phenethyl)-3-phenyl-2-thiourea
15093-41-1 [RN]
More...

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

NCIOpen2_006627 [DBID]
NSC99143 [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: 379.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.4±25.9 °C
Index of Refraction: 1.664
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.97
ACD/KOC (pH 5.5): 1482.68
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.96
ACD/KOC (pH 7.4): 1482.65
Polar Surface Area: 56 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 217.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  209.3
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.617
      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)    :   0.1489
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2962
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.0752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4932 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1891
      Log Koc:  3.277 

 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 = 2.028 (BCF = 106.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.573E+004  hours   (1905 days)
    Half-Life from Model Lake :  4.99E+005  hours   (2.079E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0559          2            1000       
   Water     15.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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