ChemSpider 2D Image | 2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-cyclohexylacetamide | C29H39N3O2

2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-cyclohexylacetamide

  • Molecular FormulaC29H39N3O2
  • Average mass461.639 Da
  • Monoisotopic mass461.304230 Da
  • ChemSpider ID12267151

More details:

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

10H-Dibenzo[b,e][1,4]diazepine-10-acetamide, 11-(3-cyclohexen-1-yl)-N-cyclohexyl-1,2,3,4,5,11-hexahydro-3,3-dimethyl-1-oxo- [ACD/Index Name]
2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-cyclohexylacetamide [ACD/IUPAC Name]
2-[11-(3-Cyclohexén-1-yl)-3,3-diméthyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazépin-10-yl]-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
2-(11-(cyclohex-3-en-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)-N-cyclohexylacetamide
2-(11-cyclohex-3-en-1-yl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)-N-cyclohexylacetamide
2-(11-Cyclohex-3-enyl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-dibenzo[b,e][1,4]diazepin-10-yl)-N-cyclohexyl-acetamide
2-[11-(cyclohex-3-en-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-cyclohexylacetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.8±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 135.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2686.13
ACD/KOC (pH 5.5): 9881.65
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2714.97
ACD/KOC (pH 7.4): 9987.74
Polar Surface Area: 61 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 392.9±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 7.15E-012 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):  0.001825
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.894E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1218
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5004  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2617
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5543
 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):  9.53E-010 Pa (7.15E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.9910 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.055 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  2.083E+005
      Log Koc:  5.319 

 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 = 4.564 (BCF = 3.663e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  3.23E+008  hours   (1.346E+007 days)
    Half-Life from Model Lake : 3.524E+009  hours   (1.468E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00203         0.45         1000       
   Water     0.887           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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