ChemSpider 2D Image | 10,11-Dimethoxy-6-(4-methylphenyl)-7,7a-dihydro-12H-isoindolo[2,1-a][1,5]benzodiazepin-12-one | C25H22N2O3

10,11-Dimethoxy-6-(4-methylphenyl)-7,7a-dihydro-12H-isoindolo[2,1-a][1,5]benzodiazepin-12-one

  • Molecular FormulaC25H22N2O3
  • Average mass398.454 Da
  • Monoisotopic mass398.163055 Da
  • ChemSpider ID2139909

More details:

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

10,11-Dimethoxy-6-(4-methylphenyl)-7,7a-dihydro-12H-isoindolo[2,1-a][1,5]benzodiazepin-12-on [German] [ACD/IUPAC Name]
10,11-Dimethoxy-6-(4-methylphenyl)-7,7a-dihydro-12H-isoindolo[2,1-a][1,5]benzodiazepin-12-one [ACD/IUPAC Name]
10,11-Diméthoxy-6-(4-méthylphényl)-7,7a-dihydro-12H-isoindolo[2,1-a][1,5]benzodiazépin-12-one [French] [ACD/IUPAC Name]
12H-Isoindolo[2,1-a][1,5]benzodiazepin-12-one, 7,7a-dihydro-10,11-dimethoxy-6-(4-methylphenyl)- [ACD/Index Name]
(7aS)-10,11-dimethoxy-6-(4-methylphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
10,11-dimethoxy-6-(4-methylphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
10,11-dimethoxy-6-(4-methylphenyl)-7H,7aH-benzo[b]isoindolino[2,1-f]1,4-diazepin-12-one
10,11-dimethoxy-6-(p-tolyl)-7H-benzo[2,3][1,4]diazepino[7,1-a]isoindol-12(7aH)-one
307339-63-5 [RN]
AC1MF1TC
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.9±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 401.29
    ACD/KOC (pH 5.5): 2464.98
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 446.46
    ACD/KOC (pH 7.4): 2742.44
    Polar Surface Area: 51 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 315.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-012  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  0.2286
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0865
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0733  (months      )
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9479
 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):  1.17E-007 Pa (8.79E-010 mm Hg)
  Log Koa (Koawin est  ): 15.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.6 
       Octanol/air (Koa) model:  1.1E+003 
   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 =  69.4260 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+005
      Log Koc:  5.008 

 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 = 3.030 (BCF = 1071)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.084E+009  hours   (1.285E+008 days)
    Half-Life from Model Lake : 3.364E+010  hours   (1.402E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00242         3.7          1000       
   Water     6.83            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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