ChemSpider 2D Image | 5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol | C20H26N2O

5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol

  • Molecular FormulaC20H26N2O
  • Average mass310.433 Da
  • Monoisotopic mass310.204498 Da
  • ChemSpider ID141133

More details:

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

5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol [ACD/IUPAC Name]
5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol [German] [ACD/IUPAC Name]
5-[3-(Diméthylamino)-2-méthylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azépin-2-ol [French] [ACD/IUPAC Name]
5H-Dibenz(b,f)azepin-2-ol, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-
5H-Dibenz[b,f]azepin-2-ol, 5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro- [ACD/Index Name]
11-[3-(dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
1189647-53-7 [RN]
2064-15-5 [RN]
23582-02-7 [RN]
2-Hydroxy Trimipramine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 474.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 237.0±27.4 °C
Index of Refraction: 1.585
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 5.01
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 13.56
ACD/KOC (pH 7.4): 63.87
Polar Surface Area: 27 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 284.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  1.003
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0487 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 :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.416E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4144
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9102  (months      )
   Biowin4 (Primary Survey Model) :   2.7265  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3213
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4971
 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):  6.31E-005 Pa (4.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.4376 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.067 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.662E+005
      Log Koc:  5.221 

 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 = 2.839 (BCF = 689.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.368E+008  hours   (3.07E+007 days)
    Half-Life from Model Lake : 8.038E+009  hours   (3.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.96e-005       0.869        1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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