ChemSpider 2D Image | 2249 | C19H22N2O

2249

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID26443

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

10H-Dibenz[b,f]azepin-10-one, 5-[3-(dimethylamino)propyl]-5,11-dihydro- [ACD/Index Name]
17243-32-2 [RN]
2249
5-(3-(Dimethylamino)propyl)-5,11-dihydro-10H-dibenz(b,f)azepin-10-one
5-(3-(Dimethylamino)propyl)-5,11-dihydro-10H-dibenzo[b,f]azepin-10-one
5-[3-(Dimethylamino)propyl]-5,11-dihydro-10H-dibenzo[b,f]azepin-10-on [German] [ACD/IUPAC Name]
5-[3-(Dimethylamino)propyl]-5,11-dihydro-10H-dibenzo[b,f]azepin-10-one [ACD/IUPAC Name]
5-[3-(Diméthylamino)propyl]-5,11-dihydro-10H-dibenzo[b,f]azépin-10-one [French] [ACD/IUPAC Name]
796-29-2 [RN]
Ketimipramine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GP 35259 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 192.6±21.1 °C
Index of Refraction: 1.585
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 4.12
ACD/KOC (pH 7.4): 26.33
Polar Surface Area: 24 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 265.7±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 3.63E-006 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):  7.971
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2584
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9417  (months      )
   Biowin4 (Primary Survey Model) :   2.7562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0565
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6719
 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):  0.000484 Pa (3.63E-006 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0062 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.0112 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.373 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5923
      Log Koc:  3.773 

 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 = 1.272 (BCF = 18.69)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.973E+007  hours   (3.322E+006 days)
    Half-Life from Model Lake : 8.698E+008  hours   (3.624E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       7.69e-005       0.879        1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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