ChemSpider 2D Image | Azipramine | C26H26N2

Azipramine

  • Molecular FormulaC26H26N2
  • Average mass366.498 Da
  • Monoisotopic mass366.209595 Da
  • ChemSpider ID58920

More details:






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

1P9L1B4UIC
4068
58503-82-5 [RN]
Azipramine [Wiki]
Indolo[1,7-ab][1]benzazepine-1-ethanamine, 6,7-dihydro-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-(6,7-dihydroindolo[1,7-ab][1]benzazepin-1-yl)-N-methylethanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-(6,7-dihydroindolo[1,7-ab][1]benzazepin-1-yl)-N-methylethanamine [ACD/IUPAC Name]
N-Benzyl-2-(6,7-dihydroindolo[1,7-ab][1]benzazépin-1-yl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
UNII:1P9L1B4UIC
UNII-1P9L1B4UIC

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 53.83
ACD/KOC (pH 5.5): 96.66
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 2040.29
ACD/KOC (pH 7.4): 3663.44
Polar Surface Area: 8 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 329.1±7.0 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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-008 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):  0.01339
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.438E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.2915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9319  (months      )
   Biowin4 (Primary Survey Model) :   2.8303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5292
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6875
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 17.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  1.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.0534 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.752 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.843E+007
      Log Koc:  7.585 

 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 = 4.226 (BCF = 1.682e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+010  hours   (4.624E+008 days)
    Half-Life from Model Lake : 1.211E+011  hours   (5.044E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       1.84e-005       0.858        1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 5.75e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form