ChemSpider 2D Image | 5-[(2S)-2-Methyl-3-(methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol | C19H24N2O

5-[(2S)-2-Methyl-3-(methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID112651
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

5-[(2S)-2-Methyl-3-(methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol [ACD/IUPAC Name]
5-[(2S)-2-Methyl-3-(methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol [German] [ACD/IUPAC Name]
5-[(2S)-2-Méthyl-3-(méthylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azépin-2-ol [French] [ACD/IUPAC Name]
5H-Dibenz(b,f)azepin-2-ol, 10,11-dihydro-5-(2-methyl-3-(methylamino)propyl)-, (S)-
5H-Dibenz[b,f]azepin-2-ol, 10,11-dihydro-5-[(2S)-2-methyl-3-(methylamino)propyl]- [ACD/Index Name]
145014-58-0 [RN]
2-Hdmtr
2-Hydroxydesmethyltrimipramine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 245.4±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 6.79
Polar Surface Area: 36 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 269.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 5.08E-007 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):  1.836
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7801
   Biowin2 (Non-Linear Model)     :   0.4377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2205  (months      )
   Biowin4 (Primary Survey Model) :   3.0780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1619
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1654
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.1728 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.449 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+005
      Log Koc:  5.156 

 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 = 2.676 (BCF = 474.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+009  hours   (6.604E+007 days)
    Half-Life from Model Lake : 1.729E+010  hours   (7.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       8.83e-006       0.882        1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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