ChemSpider 2D Image | N-(4-Nitrophenyl)phenylalaninamide | C15H15N3O3

N-(4-Nitrophenyl)phenylalaninamide

  • Molecular FormulaC15H15N3O3
  • Average mass285.298 Da
  • Monoisotopic mass285.111328 Da
  • ChemSpider ID5730974

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzenepropanamide, α-amino-N-(4-nitrophenyl)-, (αR)- [ACD/Index Name]
N-(4-Nitrophenyl)phenylalaninamid [German] [ACD/IUPAC Name]
N-(4-Nitrophenyl)phenylalaninamide [ACD/IUPAC Name]
N-(4-Nitrophényl)phénylalaninamide [French] [ACD/IUPAC Name]
(2R)-2-AMINO-N-(4-NITROPHENYL)-3-PHENYLPROPANAMIDE
[14235-18-8] [RN]
14235-18-8 [RN]
14235-18-8??
Benzenepropanamide, a-amino-N-(4-nitrophenyl)-, (R)-
D-Phenylalanine p-nitroanilide
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: 543.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 22.00
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.19
    ACD/KOC (pH 7.4): 224.26
    Polar Surface Area: 101 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 215.6±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  30.7
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  634.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -12.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.9325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1967
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6969
 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):  1.09E-005 Pa (8.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6832 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4243
      Log Koc:  3.628 

 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 = 1.371 (BCF = 23.51)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+011  hours   (7.688E+009 days)
    Half-Life from Model Lake : 2.013E+012  hours   (8.386E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       6.68e-007       5.38         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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