ChemSpider 2D Image | 4-Nitro-N-(1-phenylethyl)benzamide | C15H14N2O3

4-Nitro-N-(1-phenylethyl)benzamide

  • Molecular FormulaC15H14N2O3
  • Average mass270.283 Da
  • Monoisotopic mass270.100433 Da
  • ChemSpider ID2105528

More details:

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

4-Nitro-N-(1-phenylethyl)benzamid [German] [ACD/IUPAC Name]
4-Nitro-N-(1-phenylethyl)benzamide [ACD/IUPAC Name]
4-Nitro-N-(1-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-nitro-N-(1-phenylethyl)- [ACD/Index Name]
(4-nitrophenyl)-N-(2-phenylethyl)formamide
(4-nitrophenyl)-N-(phenylethyl)carboxamide
4-Nitro-N-(1-phenyl-ethyl)-benzamide
85592-74-1 [RN]
Benzamide, 4-nitro-N-[(1S)-1-phenylethyl]- [ACD/Index Name]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

CBDivE_014313 [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: 481.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±26.8 °C
    Index of Refraction: 1.604
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.11
    ACD/KOC (pH 5.5): 879.60
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.11
    ACD/KOC (pH 7.4): 879.60
    Polar Surface Area: 75 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 219.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.81E-007 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):  15.22
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6521
   Biowin2 (Non-Linear Model)     :   0.7599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0883
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6330
 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):  6.41E-005 Pa (4.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4025 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5740
      Log Koc:  3.759 

 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 = 1.723 (BCF = 52.88)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.673E+008  hours   (1.947E+007 days)
    Half-Life from Model Lake : 5.097E+009  hours   (2.124E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       5.2e-005        13.9         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement