ChemSpider 2D Image | 7-Benzoyl-6-hexanoyl-3,3-dimethyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C28H30N2O3

7-Benzoyl-6-hexanoyl-3,3-dimethyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC28H30N2O3
  • Average mass442.549 Da
  • Monoisotopic mass442.225647 Da
  • ChemSpider ID2588535

More details:

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 7-benzoyl-2,3,4,5-tetrahydro-3,3-dimethyl-6-(1-oxohexyl)- [ACD/Index Name]
7-Benzoyl-6-hexanoyl-3,3-dimethyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
7-Benzoyl-6-hexanoyl-3,3-dimethyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
7-Benzoyl-6-hexanoyl-3,3-diméthyl-2,3,4,5-tétrahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
2-benzoyl-1-hexanoyl-9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
516455-28-0 [RN]
6-hexanoyl-3,3-dimethyl-7-(phenylcarbonyl)-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
7-Benzoyl-6-hexanoyl-3,3-dimethyl-2,3,4,5-tetrahydro-dibenzo[b,e][1,4]diazepin-1-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 649.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 130.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 8396.58
    ACD/KOC (pH 5.5): 18932.41
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15045.72
    ACD/KOC (pH 7.4): 33924.75
    Polar Surface Area: 76 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 372.9±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.01313
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14649 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       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]:  1.991E-011 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)         :   0.3762
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1270  (months      )
   Biowin4 (Primary Survey Model) :   3.1547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0330
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0545
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5140 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.264E+005
      Log Koc:  5.630 

 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 = 3.060 (BCF = 1148)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.185E+007  hours   (2.577E+006 days)
    Half-Life from Model Lake : 6.748E+008  hours   (2.811E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.018           1.6          1000       
   Water     3.06            1.44e+003    1000       
   Soil      39              2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

    Click to predict properties on the Chemicalize site


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