ChemSpider 2D Image | (4S,7S,12bR)-7-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid | C27H32N2O5

(4S,7S,12bR)-7-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid

  • Molecular FormulaC27H32N2O5
  • Average mass464.553 Da
  • Monoisotopic mass464.231110 Da
  • ChemSpider ID4590133
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4S,7S,12bR)-7-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S,7S,12bR)-7-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid [ACD/IUPAC Name]
111581-94-3 [RN]
Acide (4S,7S,12bR)-7-{[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazépine-4-carboxylique [French] [ACD/IUPAC Name]
Pyrido[2,1-a][2]benzazepine-4-carboxylic acid, 7-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, (4S,7S,12bR)- [ACD/Index Name]
7-(Ethoxycarbonyl-3-phenylpropyl)amino-1,2,3,4,6,7,8,12b-octahydro-6-oxopyrido(2,1-a)(2)benzazepine-4-carboxylic acid
7-(ETHOXYCARBONYL-3-PHENYLPROPYL)AMINO-1,2,3,4,6,7,8,12B-OCTAHYDRO-6-OXOPYRIDO[2,1-A] (2)BENZAZEPINE- 4-CARBOXYLIC ACID
Pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 7-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, (4S-(4α,7α(R*),12bβ))-

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

W3H343W01N [DBID]
Mdl 27210 [DBID]
Mdl-27210 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.5±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 11.04
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 366.6±5.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-016  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.168
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.946 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 :   1.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -15.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3747
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9086  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1003
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5216
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 19.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  1.48E+007 
   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 = 132.9449 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 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    :  1.055E+005
      Log Koc:  5.023 

 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: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.633E+013  hours   (4.014E+012 days)
    Half-Life from Model Lake : 1.051E+015  hours   (4.379E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000157        1.93         1000       
   Water     9.99            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.67            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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