ChemSpider 2D Image | N-Cyclohexyl-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide | C24H33N3O2

N-Cyclohexyl-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID12267178

More details:

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

10H-Dibenzo[b,e][1,4]diazepine-10-acetamide, N-cyclohexyl-1,2,3,4,5,11-hexahydro-3,3,11-trimethyl-1-oxo- [ACD/Index Name]
N-Cyclohexyl-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,3,11-triméthyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazépin-10-yl)acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-dibenzo[b,e][1,4]diazepin-10-yl)-acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.6±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.93
ACD/KOC (pH 5.5): 1810.42
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.81
ACD/KOC (pH 7.4): 1831.20
Polar Surface Area: 61 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 337.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-010 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):  0.2692
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.134 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]:  2.629E-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)         :   0.1533
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1487
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1662
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       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 = 304.2538 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.311 Min
   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    :  8930
      Log Koc:  3.951 

 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 = 2.982 (BCF = 959)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.429E+008  hours   (1.845E+007 days)
    Half-Life from Model Lake : 4.831E+009  hours   (2.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00508         0.844        1000       
   Water     4.46            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 6.06e+003 hr

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