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ChemSpider 2D Image | 1-[2-(4-Chlorophenyl)ethyl]-3-(2-phenylethyl)thiourea | C17H19ClN2S

1-[2-(4-Chlorophenyl)ethyl]-3-(2-phenylethyl)thiourea

  • Molecular FormulaC17H19ClN2S
  • Average mass318.864 Da
  • Monoisotopic mass318.095734 Da
  • ChemSpider ID700093

More details:

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

1-[2-(4-Chlorophenyl)ethyl]-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
1-[2-(4-Chlorophényl)éthyl]-3-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
1-[2-(4-Chlorphenyl)ethyl]-3-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-[2-(4-chlorophenyl)ethyl]-N'-(2-phenylethyl)- [ACD/Index Name]
{[2-(4-chlorophenyl)ethyl]amino}[(2-phenylethyl)amino]methane-1-thione
1-[2-(4-Chloro-phenyl)-ethyl]-3-phenethyl-thiourea
296276-71-6 [RN]
N-[2-(4-chlorophenyl)ethyl]-N'-(2-phenylethyl)thiourea

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

ZINC00306785 [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: 458.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.3±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1572.48
    ACD/KOC (pH 5.5): 6756.35
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1572.51
    ACD/KOC (pH 7.4): 6756.46
    Polar Surface Area: 56 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 267.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  10.07
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -6.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.8919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1060  (months      )
   Biowin4 (Primary Survey Model) :   3.2956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0423
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9663
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1819 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.225E+004
      Log Koc:  4.718 

 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 = 2.891 (BCF = 778.5)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+005  hours   (6723 days)
    Half-Life from Model Lake :  1.76E+006  hours   (7.334E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0211          1.64         1000       
   Water     9.27            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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