ChemSpider 2D Image | MFCD01175820 | C22H19N3O4

MFCD01175820

  • Molecular FormulaC22H19N3O4
  • Average mass389.404 Da
  • Monoisotopic mass389.137543 Da
  • ChemSpider ID2127765

More details:

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

67368-42-7 [RN]
Benzenepropanamide, α-(benzoylamino)-N-(4-nitrophenyl)- [ACD/Index Name]
MFCD01175820
N-(1-(4-NITRO-PHENYLCARBAMOYL)-2-PHENYL-ETHYL)-BENZAMIDE
N-[1-benzyl-2-(4-nitroanilino)-2-oxoethyl]benzamide
Nα-Benzoyl-N-(4-nitrophenyl)phenylalaninamid [German] [ACD/IUPAC Name]
Nα-Benzoyl-N-(4-nitrophenyl)phenylalaninamide [ACD/IUPAC Name]
Nα-Benzoyl-N-(4-nitrophényl)phénylalaninamide [French] [ACD/IUPAC Name]
N-(4-nitrophenyl)-3-phenyl-2-(phenylcarbonylamino)propanamide
N-(4-nitrophenyl)-3-phenyl-2-(phenylformamido)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/000736 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 719.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.1±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 615.23
ACD/KOC (pH 5.5): 3451.41
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.23
ACD/KOC (pH 7.4): 3451.38
Polar Surface Area: 104 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 296.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-015  (Modified Grain method)
    Subcooled liquid VP: 5.69E-012 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):  0.429
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0298  (months      )
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3720
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7010
 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):  7.59E-010 Pa (5.69E-012 mm Hg)
  Log Koa (Koawin est  ): 16.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+003 
       Octanol/air (Koa) model:  1.49E+004 
   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 =  24.6545 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.206 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    :  3.44E+004
      Log Koc:  4.537 

 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 = 2.482 (BCF = 303.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.12E+011  hours   (8.833E+009 days)
    Half-Life from Model Lake : 2.313E+012  hours   (9.636E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00744         10.4         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.48            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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