ChemSpider 2D Image | 5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2-nitro- | C19H23N3O2

5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2-nitro-

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID169903

More details:

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

5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2-nitro-
5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2-nitro- [ACD/Index Name]
N,N-Dimethyl-3-(2-nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-(2-nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-(2-nitro-10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)-1-propanamine [French] [ACD/IUPAC Name]
2-Nitroimipramine
77533-92-7 [RN]
N,N-dimethyl-3-(8-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-amine

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

NCI60_039902 [DBID]
NCI60_040319 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 242.0±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 7.23
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 20.13
ACD/KOC (pH 7.4): 81.28
Polar Surface Area: 52 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 281.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-016  (Modified Grain method)
    Subcooled liquid VP: 1.84E-013 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):  38.77
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.827E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -18.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8185  (months      )
   Biowin4 (Primary Survey Model) :   2.6637  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3427
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7441
 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):  2.45E-011 Pa (1.84E-013 mm Hg)
  Log Koa (Koawin est  ): 20.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+005 
       Octanol/air (Koa) model:  2.33E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.6083 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.229 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.13E+005
      Log Koc:  5.495 

 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 = 1.322 (BCF = 21.01)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.616E+016  hours   (4.007E+015 days)
    Half-Life from Model Lake : 1.049E+018  hours   (4.371E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.18e-007       0.874        1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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