ChemSpider 2D Image | N-{[3-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-4-biphenylcarboxamide | C27H19N3O2S

N-{[3-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-4-biphenylcarboxamide

  • Molecular FormulaC27H19N3O2S
  • Average mass449.524 Da
  • Monoisotopic mass449.119812 Da
  • ChemSpider ID1641946

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[[[3-(2-benzoxazolyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[3-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{[3-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-4-biphenylcarboxamide [ACD/IUPAC Name]
N-{[3-(1,3-Benzoxazol-2-yl)phényl]carbamothioyl}-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
1-(3-Benzooxazol-2-yl-phenyl)-3-(biphenyl-4-carbonyl)-thiourea
364738-38-5 [RN]
N-({[3-(1,3-benzoxazol-2-yl)phenyl]amino}carbonothioyl)-4-biphenylcarboxamide
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylbenzamide
N-{[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl}biphenyl-4-carboxamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.718
    Molar Refractivity: 133.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6338.63
    ACD/KOC (pH 5.5): 18303.12
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 4748.06
    ACD/KOC (pH 7.4): 13710.27
    Polar Surface Area: 99 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 339.3±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-017  (Modified Grain method)
    Subcooled liquid VP: 1.33E-013 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):  0.002723
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3915e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -14.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0819
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1194  (months      )
   Biowin4 (Primary Survey Model) :   3.6149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2322
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7038
 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):  1.77E-011 Pa (1.33E-013 mm Hg)
  Log Koa (Koawin est  ): 21.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+005 
       Octanol/air (Koa) model:  7.5E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7175 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+006
      Log Koc:  6.135 

 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 = 4.476 (BCF = 2.996e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+013  hours   (1.231E+012 days)
    Half-Life from Model Lake : 3.224E+014  hours   (1.343E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00143         2.52         1000       
   Water     1.44            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

    Click to predict properties on the Chemicalize site


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