ChemSpider 2D Image | 11-(2-Ethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C23H26N2O2

11-(2-Ethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC23H26N2O2
  • Average mass362.465 Da
  • Monoisotopic mass362.199432 Da
  • ChemSpider ID2154349

More details:

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

11-(2-Ethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(2-Ethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(2-Éthoxyphényl)-3,3-diméthyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-(2-ethoxyphenyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl- [ACD/Index Name]
10-(2-ethoxyphenyl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one
11-(2-Ethoxy-phenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
11-(2-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
6-(2-ETHOXYPHENYL)-9,9-DIMETHYL-6,8,10,11-TETRAHYDRO-5H-BENZO[C][1,5]BENZODIAZEPIN-7-ONE

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

A2040/0085756 [DBID]
AG-205/12908247 [DBID]
BIM-0013971.P001 [DBID]
CBMicro_013907 [DBID]
EU-0004100 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 734.09
ACD/KOC (pH 5.5): 3795.71
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 818.47
ACD/KOC (pH 7.4): 4232.03
Polar Surface Area: 50 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 303.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  0.9132
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10627 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-010 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)         :   0.0623
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8355  (months      )
   Biowin4 (Primary Survey Model) :   3.0095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1549
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4508
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.7253 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.075E+004
      Log Koc:  4.610 

 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 = 2.686 (BCF = 485.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.041E+007  hours   (4.338E+005 days)
    Half-Life from Model Lake : 1.136E+008  hours   (4.732E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0135          1.02         1000       
   Water     10.1            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  7.86            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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