ChemSpider 2D Image | 3,3,7,8-Tetramethyl-11-(1-naphthyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C27H28N2O

3,3,7,8-Tetramethyl-11-(1-naphthyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID2153854

More details:

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3,3,7,8-tetramethyl-11-(1-naphthalenyl)- [ACD/Index Name]
3,3,7,8-Tetramethyl-11-(1-naphthyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3,3,7,8-Tetramethyl-11-(1-naphthyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3,3,7,8-Tétraméthyl-11-(1-naphtyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
2,3,9,9-tetramethyl-6-naphthalen-1-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
2,3,9,9-TETRAMETHYL-6-NAPHTHALEN-1-YL-6,8,10,11-TETRAHYDRO-5H-BENZO[C][1,5]BENZODIAZEPIN-7-ONE
3,3,7,8-tetramethyl-11-(naphthalen-1-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3,7,8-Tetramethyl-11-naphthalen-1-yl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
330958-04-8 [RN]
5,6,14,14-tetramethyl-10-(naphthalen-1-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13506017 [DBID]
BAS 01403941 [DBID]
EU-0038016 [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: 590.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 178.6±30.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 122.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 6856.42
    ACD/KOC (pH 5.5): 17027.34
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10742.74
    ACD/KOC (pH 7.4): 26678.67
    Polar Surface Area: 41 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 329.9±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  0.02
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013411 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]:  7.826E-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)         :   0.0235
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6687  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7462  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4102
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4142
 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):  8.93E-008 Pa (6.7E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       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 = 331.3043 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.245 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.229E+005
      Log Koc:  5.965 

 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 = 3.994 (BCF = 9871)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.49E+007  hours   (6.207E+005 days)
    Half-Life from Model Lake : 1.625E+008  hours   (6.771E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00318         0.641        1000       
   Water     1.43            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 9.23e+003 hr

    Click to predict properties on the Chemicalize site


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