ChemSpider 2D Image | 6-Cyclohexyl-6,7-dihydro-5H-dibenzo[c,e]azepine | C20H23N

6-Cyclohexyl-6,7-dihydro-5H-dibenzo[c,e]azepine

  • Molecular FormulaC20H23N
  • Average mass277.403 Da
  • Monoisotopic mass277.183044 Da
  • ChemSpider ID103603

More details:

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

5H-Dibenz[c,e]azepine, 6-cyclohexyl-6,7-dihydro- [ACD/Index Name]
6-Cyclohexyl-6,7-dihydro-5H-dibenzo[c,e]azepin [German] [ACD/IUPAC Name]
6-Cyclohexyl-6,7-dihydro-5H-dibenzo[c,e]azepine [ACD/IUPAC Name]
6-Cyclohexyl-6,7-dihydro-5H-dibenzo[c,e]azépine [French] [ACD/IUPAC Name]
5H-Dibenz(c,e)azepine, 6,7-dihydro-6-cyclohexyl-
5H-Dibenz(c,e)azepine, 6-cyclohexyl-6,7-dihydro-
63918-68-3 [RN]
65060-30-2 [RN]
6-cyclohexyl-5,7-dihydrobenzo[d][2]benzazepine
6-Cyclohexyl-6,7-dihydro-5H-dibenz(c,e)azepine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0238054 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 185.6±17.0 °C
Index of Refraction: 1.604
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 49.25
ACD/KOC (pH 5.5): 133.85
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 2397.50
ACD/KOC (pH 7.4): 6515.21
Polar Surface Area: 3 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 255.0±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-007  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  0.1696
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.685E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -5.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4102
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1326
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5775
 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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.0208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9871 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.234E+005
      Log Koc:  5.091 

 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 = 3.707 (BCF = 5097)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6460  hours   (269.2 days)
    Half-Life from Model Lake : 7.061E+004  hours   (2942 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.0415          2.04         1000       
   Water     5.55            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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