ChemSpider 2D Image | (3R,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one | C23H27F3N2O2

(3R,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

  • Molecular FormulaC23H27F3N2O2
  • Average mass420.468 Da
  • Monoisotopic mass420.202454 Da
  • ChemSpider ID8155123

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluormethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-on [German] [ACD/IUPAC Name]
(3R,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one [ACD/IUPAC Name]
(3R,4R)-1-[2-(Diméthylamino)éthyl]-4-(4-méthoxyphényl)-3-méthyl-6-(trifluorométhyl)-1,3,4,5-tétrahydro-2H-1-benzazépin-2-one [French] [ACD/IUPAC Name]
2H-1-Benzazepin-2-one, 1-[2-(dimethylamino)ethyl]-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-, (3R,4R)- [ACD/Index Name]
1-(2-Dimethylamino-ethyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.520
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 9.90
ACD/KOC (pH 5.5): 27.40
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 312.80
ACD/KOC (pH 7.4): 865.58
Polar Surface Area: 33 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 361.1±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-010  (Modified Grain method)
    Subcooled liquid VP: 6.3E-008 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):  0.2462
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2731
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7267
 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):  8.4E-006 Pa (6.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  90.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6950 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.559E+005
      Log Koc:  5.408 

 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 = 2.877 (BCF = 753.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.056E+008  hours   (1.69E+007 days)
    Half-Life from Model Lake : 4.425E+009  hours   (1.844E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       9.22e-005       4.3          1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.43            3.89e+004    0          
     Persistence Time: 8.77e+003 hr

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