ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-2-methyl-6,11-dihydrodibenzo[b,e]oxepine-11-carboxamide | C28H31NO2

N-(2,6-Diisopropylphenyl)-2-methyl-6,11-dihydrodibenzo[b,e]oxepine-11-carboxamide

  • Molecular FormulaC28H31NO2
  • Average mass413.551 Da
  • Monoisotopic mass413.235474 Da
  • ChemSpider ID2332116

More details:

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

Dibenz[b,e]oxepin-11-carboxamide, N-[2,6-bis(1-methylethyl)phenyl]-6,11-dihydro-2-methyl- [ACD/Index Name]
N-(2,6-Diisopropylphenyl)-2-methyl-6,11-dihydrodibenzo[b,e]oxepin-11-carboxamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-2-methyl-6,11-dihydrodibenzo[b,e]oxepine-11-carboxamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-2-méthyl-6,11-dihydrodibenzo[b,e]oxépine-11-carboxamide [French] [ACD/IUPAC Name]
N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrodibenzo[b,e]oxepine-11-carboxamide
144169-96-0 [RN]
2-Methyl-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
6,11-Dihydro-N-(2,6-diisopropylphenyl)-2-methyl-dibenz(b,e)oxepin-11-carboxamide
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-methyl-
DIBENZO[B,E]OXEPIN-11-CARBOXAMIDE,6,11-DIHYDRO-N-(2,6-BIS(ISOPROPYL)PHENYL)-2-METHYL-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55554.35
ACD/KOC (pH 5.5): 86663.30
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55561.37
ACD/KOC (pH 7.4): 86674.24
Polar Surface Area: 38 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 369.9±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  0.0003041
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8519e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -9.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1114
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8735  (months      )
   Biowin4 (Primary Survey Model) :   3.2595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1560
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4496
 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):  6E-008 Pa (4.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3703 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 Hrs
   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    :  1.972E+006
      Log Koc:  6.295 

 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 = 4.537 (BCF = 3.447e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+008  hours   (1.363E+007 days)
    Half-Life from Model Lake : 3.568E+009  hours   (1.487E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.0146          3.81         1000       
   Water     1.49            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

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