ChemSpider 2D Image | 11-(1,3-Benzodioxol-5-yl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H26N2O4

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

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID2145684

More details:

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

11-(1,3-Benzodioxol-5-yl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(1,3-Benzodioxol-5-yl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(1,3-Benzodioxol-5-yl)-3,3-diméthyl-10-propionyl-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-(1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-10-(1-oxopropyl)- [ACD/Index Name]
10-(2H-1,3-benzodioxol-5-yl)-14,14-dimethyl-9-propanoyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one
11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-10-propanoyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
11-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3,3-dimethyl-10-propanoyl-2,3,4-trihydro-5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
11-Benzo[1,3]dioxol-5-yl-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
312621-32-2 [RN]
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37171077 [DBID]
BAS 01257269 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 473.20
    ACD/KOC (pH 5.5): 2860.11
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 473.27
    ACD/KOC (pH 7.4): 2860.53
    Polar Surface Area: 68 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 59.7±5.0 dyne/cm
    Molar Volume: 318.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  14.22
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.932E-014 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)         :  -0.3471
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8332  (months      )
   Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2019
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3858
 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):  5.87E-008 Pa (4.4E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.1 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.0206 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.983 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.033749 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.615 Hrs
   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    :  505
      Log Koc:  2.703 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.728E+010  hours   (7.2E+008 days)
    Half-Life from Model Lake : 1.885E+011  hours   (7.854E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00119         0.488        1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.146           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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