ChemSpider 2D Image | 3-Phenyl-N-{3-[(phenylcarbamoyl)amino]phenyl}propanamide | C22H21N3O2

3-Phenyl-N-{3-[(phenylcarbamoyl)amino]phenyl}propanamide

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID16999401

More details:

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

3-Phenyl-N-{3-[(phenylcarbamoyl)amino]phenyl}propanamid [German] [ACD/IUPAC Name]
3-Phenyl-N-{3-[(phenylcarbamoyl)amino]phenyl}propanamide [ACD/IUPAC Name]
3-Phényl-N-{3-[(phénylcarbamoyl)amino]phényl}propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, N-[3-[[(phenylamino)carbonyl]amino]phenyl]- [ACD/Index Name]
3-Phenyl-N-[3-(3-phenyl-ureido)-phenyl]-propionamide
3-phenyl-N-[3-(phenylcarbamoylamino)phenyl]propanamide
3-phenyl-N-{3-[(phenylamino)carbonylamino]phenyl}propanamide
940464-65-3 [RN]
AGN-PC-01DIEP
AKOS000502294
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 163.6±28.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 797.29
    ACD/KOC (pH 5.5): 4155.05
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 797.28
    ACD/KOC (pH 7.4): 4155.02
    Polar Surface Area: 70 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 280.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  1.216
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0974
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1218
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7272
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  8.22E+006 
   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 = 204.5042 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  1.332E+005
      Log Koc:  5.125 

 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 = 2.591 (BCF = 389.9)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.162E+013  hours   (3.401E+012 days)
    Half-Life from Model Lake : 8.904E+014  hours   (3.71E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       1.38e-006       1.26         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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