ChemSpider 2D Image | {3-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetate | C24H27N2O5

{3-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetate

  • Molecular FormulaC24H27N2O5
  • Average mass423.482 Da
  • Monoisotopic mass423.192535 Da
  • ChemSpider ID21240738

  • Charge - Charge

More details:

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

{3-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetat [German] [ACD/IUPAC Name]
{3-[(1-Ethoxy-1-oxo-4-phenyl-2-butanyl)amino]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl}acetate [ACD/IUPAC Name]
{3-[(1-Éthoxy-1-oxo-4-phényl-2-butanyl)amino]-2-oxo-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl}acétate [French] [ACD/IUPAC Name]
1H-1-Benzazepine-1-acetato, 3-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 691.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 371.8±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.29
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-013  (Modified Grain method)
    MP  (exp database):  148.5 deg C
    Subcooled liquid VP: 1.15E-011 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):  2.229
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3937
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2268
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3282
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  3.87E+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 = 119.7403 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 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    :  3742
      Log Koc:  3.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+012  hours   (1.026E+011 days)
    Half-Life from Model Lake : 2.686E+013  hours   (1.119E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       5.39e-006       2.14         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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