ChemSpider 2D Image | CARBAZOCINE | C22H28N2

CARBAZOCINE

  • Molecular FormulaC22H28N2
  • Average mass320.471 Da
  • Monoisotopic mass320.225250 Da
  • ChemSpider ID25536

More details:






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

14-(Cyclopropylmethyl)-1,2,3,4,4a,5,6,11-octahydro-5,11b-(epiminoethano)benzo[a]carbazole
14-(Cyclopropylmethyl)-1,2,3,4,4a,5,6,11-octahydro-5,11b-iminoethano-11bH-benzo[a]carbazole
15686-38-1 [RN]
20-(Cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen [German] [ACD/IUPAC Name]
20-(Cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraene [ACD/IUPAC Name]
20-(Cyclopropylméthyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tétraène [French] [ACD/IUPAC Name]
5,11b-(Iminoethano)-11bH-benzo(a)carbazole, 14-(cyclopropylmethyl)-1,2,3,4,4a,5,6,11-octahydro-
5,11b-(Iminoethano)-11bH-benzo[a]carbazole, 14-(cyclopropylmethyl)-1,2,3,4,4a,5,6,11-octahydro- [ACD/Index Name]
CARBAZOCINE [INN]
14-(Cyclopropylmethyl)-1,2,3,4,4a,5,6,11-octahydro-5,11b-iminoethano-11bH-benzo(a)carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Win 4500 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 8.16
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 27.19
ACD/KOC (pH 7.4): 105.75
Polar Surface Area: 19 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 265.4±5.0 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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  4.157
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2605
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9492  (months      )
   Biowin4 (Primary Survey Model) :   2.8754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0368
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8923
 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):  6.87E-005 Pa (5.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.6167 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.578 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.562E+006
      Log Koc:  6.552 

 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 = 3.229 (BCF = 1695)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.047E+006  hours   (1.27E+005 days)
    Half-Life from Model Lake : 3.324E+007  hours   (1.385E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00326         0.786        1000       
   Water     6.26            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.25e+003 hr




                    

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