ChemSpider 2D Image | (3R,4S)-4-(4-Methoxyphenyl)-2-oxo-1-[(2R)-2-pyrrolidinylmethyl]-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl acetate | C25H27F3N2O4

(3R,4S)-4-(4-Methoxyphenyl)-2-oxo-1-[(2R)-2-pyrrolidinylmethyl]-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl acetate

  • Molecular FormulaC25H27F3N2O4
  • Average mass476.488 Da
  • Monoisotopic mass476.192291 Da
  • ChemSpider ID8045266

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S)-4-(4-Methoxyphenyl)-2-oxo-1-[(2R)-2-pyrrolidinylmethyl]-6-(trifluormethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl-acetat [German] [ACD/IUPAC Name]
(3R,4S)-4-(4-Methoxyphenyl)-2-oxo-1-[(2R)-2-pyrrolidinylmethyl]-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl acetate [ACD/IUPAC Name]
131614-47-6 [RN]
2H-1-Benzazepin-2-one, 3-(acetyloxy)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-1-[(2R)-2-pyrrolidinylmethyl]-6-(trifluoromethyl)-, (3R,4S)- [ACD/Index Name]
Acétate de (3R,4S)-4-(4-méthoxyphényl)-2-oxo-1-[(2R)-2-pyrrolidinylméthyl]-6-(trifluorométhyl)-2,3,4,5-tétrahydro-1H-1-benzazépin-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 7.45
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 16.48
Polar Surface Area: 68 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 359.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-012  (Modified Grain method)
    Subcooled liquid VP: 8.95E-010 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):  0.08371
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5358  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1720
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4901
 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):  1.19E-007 Pa (8.95E-010 mm Hg)
  Log Koa (Koawin est  ): 17.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  2.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1827 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.072E+005
      Log Koc:  5.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.981 (BCF = 956.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.609E+010  hours   (4.004E+009 days)
    Half-Life from Model Lake : 1.048E+012  hours   (4.368E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       3.2e-005        3.51         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.57            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

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