ChemSpider 2D Image | 1-(4-Anilinophenyl)-3-(2-phenylethyl)thiourea | C21H21N3S

1-(4-Anilinophenyl)-3-(2-phenylethyl)thiourea

  • Molecular FormulaC21H21N3S
  • Average mass347.477 Da
  • Monoisotopic mass347.145630 Da
  • ChemSpider ID821923

More details:

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

1-(4-Anilinophenyl)-3-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Anilinophenyl)-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
1-(4-Anilinophényl)-3-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
thiourea, N-[4-(phenylamino)phenyl]-N'-(2-phenylethyl)- [ACD/Index Name]
1-(4-anilinophenyl)-3-phenethyl-thiourea
1-[4-(phenylamino)phenyl]-3-(2-phenylethyl)thiourea
1-Phenethyl-3-(4-phenylamino-phenyl)-thiourea
473900-20-8 [RN]
N-(4-anilinophenyl)-N'-(2-phenylethyl)thiourea

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

ZINC00543338 [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: 520.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.7±32.9 °C
    Index of Refraction: 1.706
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 680.58
    ACD/KOC (pH 5.5): 3709.98
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 680.61
    ACD/KOC (pH 7.4): 3710.14
    Polar Surface Area: 68 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 282.5±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-008 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):  4.15
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.693E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -9.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8694
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2113  (months      )
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2439
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0051
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.8329 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.021 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.44E+005
      Log Koc:  5.158 

 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 = 3.084 (BCF = 1214)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.728E+008  hours   (1.137E+007 days)
    Half-Life from Model Lake : 2.977E+009  hours   (1.24E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.000507        0.934        1000       
   Water     6.57            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


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