ChemSpider 2D Image | 11-(4-Methoxyphenyl)-3,3-dimethyl-10-(2-phenylethyl)-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol | C30H32N2O2

11-(4-Methoxyphenyl)-3,3-dimethyl-10-(2-phenylethyl)-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID21340240

More details:

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

11-(4-Methoxyphenyl)-3,3-dimethyl-10-(2-phenylethyl)-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol [ACD/IUPAC Name]
11-(4-Methoxyphenyl)-3,3-dimethyl-10-(2-phenylethyl)-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol [German] [ACD/IUPAC Name]
11-(4-Méthoxyphényl)-3,3-diméthyl-10-(2-phényléthyl)-3,4,10,11-tétrahydro-2H-dibenzo[b,e][1,4]diazépin-1-ol [French] [ACD/IUPAC Name]
2H-Dibenzo[b,e][1,4]diazepin-1-ol, 3,4,10,11-tetrahydro-11-(4-methoxyphenyl)-3,3-dimethyl-10-(2-phenylethyl)- [ACD/Index Name]
11-(4-methoxyphenyl)-3,3-dimethyl-10-phenethyl-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol
673499-02-0 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 615.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 325.8±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 137.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.79
    ACD/LogD (pH 5.5): 6.19
    ACD/BCF (pH 5.5): 25151.99
    ACD/KOC (pH 5.5): 40342.69
    ACD/LogD (pH 7.4): 6.46
    ACD/BCF (pH 7.4): 47155.82
    ACD/KOC (pH 7.4): 75635.89
    Polar Surface Area: 45 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 394.5±7.0 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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.67E-013 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):  0.0004
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6052e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -9.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6158
   Biowin2 (Non-Linear Model)     :   0.1630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7788  (months      )
   Biowin4 (Primary Survey Model) :   2.8948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1667
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8261
 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):  3.56E-011 Pa (2.67E-013 mm Hg)
  Log Koa (Koawin est  ): 17.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+004 
       Octanol/air (Koa) model:  5.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.2314 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.973 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  7.491E+005
      Log Koc:  5.875 

 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 = 3.895 (BCF = 7854)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+008  hours   (9.766E+006 days)
    Half-Life from Model Lake : 2.557E+009  hours   (1.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00225         0.221        1000       
   Water     1.43            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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