ChemSpider 2D Image | 5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2,8-dinitro- | C19H22N4O4

5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2,8-dinitro-

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID117686

More details:

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

3-(2,8-Dinitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2,8-Dinitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(2,8-Dinitro-10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(3,8-dinitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2,8-dinitro-
5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-2,8-dinitro- [ACD/Index Name]
2,8-Dinitroimipramine
80186-88-5 [RN]

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

NCI60_039900 [DBID]
NCI60_040318 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 6.45
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 19.25
ACD/KOC (pH 7.4): 82.06
Polar Surface Area: 98 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 292.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-018  (Modified Grain method)
    Subcooled liquid VP: 3.14E-015 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):  12.1
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -20.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0355
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4904  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8627
 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):  4.19E-013 Pa (3.14E-015 mm Hg)
  Log Koa (Koawin est  ): 23.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+006 
       Octanol/air (Koa) model:  3.8E+010 
   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 = 154.0968 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   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    :  3.609E+005
      Log Koc:  5.557 

 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 = 1.182 (BCF = 15.2)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+019  hours   (1.081E+018 days)
    Half-Life from Model Lake :  2.83E+020  hours   (1.179E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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-008       1.67         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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