ChemSpider 2D Image | N-[1-(Benzylamino)-1-oxo-3-phenyl-2-propanyl]-N'-[2-(4-hydroxyphenyl)ethyl]-2,3-oxiranedicarboxamide | C28H29N3O5

N-[1-(Benzylamino)-1-oxo-3-phenyl-2-propanyl]-N'-[2-(4-hydroxyphenyl)ethyl]-2,3-oxiranedicarboxamide

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID8088986

More details:

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

2,3-Oxiranedicarboxamide, N2-[2-(4-hydroxyphenyl)ethyl]-N3-[2-oxo-1-(phenylmethyl)-2-[(phenylmethyl)amino]ethyl]- [ACD/Index Name]
N-[1-(Benzylamino)-1-oxo-3-phenyl-2-propanyl]-N'-[2-(4-hydroxyphenyl)ethyl]-2,3-oxirandicarboxamid [German] [ACD/IUPAC Name]
N-[1-(Benzylamino)-1-oxo-3-phenyl-2-propanyl]-N'-[2-(4-hydroxyphenyl)ethyl]-2,3-oxiranedicarboxamide [ACD/IUPAC Name]
N-[1-(Benzylamino)-1-oxo-3-phényl-2-propanyl]-N'-[2-(4-hydroxyphényl)éthyl]-2,3-oxiranedicarboxamide [French] [ACD/IUPAC Name]
CAA0225

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 891.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 493.2±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.98
ACD/KOC (pH 5.5): 275.32
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.94
ACD/KOC (pH 7.4): 274.61
Polar Surface Area: 120 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 377.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-021  (Modified Grain method)
    Subcooled liquid VP: 8.57E-018 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):  3.714
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8981.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -22.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2799
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9011  (months      )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3212
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2556
 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):  1.14E-015 Pa (8.57E-018 mm Hg)
  Log Koa (Koawin est  ): 26.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+009 
       Octanol/air (Koa) model:  2.48E+013 
   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 =  88.9864 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.617E+006
      Log Koc:  6.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.744E-008  L/mol-sec
  Ka Half-Life at pH 7: 1.260E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.955 (BCF = 90.18)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+021  hours   (7.91E+019 days)
    Half-Life from Model Lake : 2.071E+022  hours   (8.629E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.09e-006       2.88         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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