ChemSpider 2D Image | 11-[4-(Benzyloxy)phenyl]-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H32N2O2

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

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID3430736

More details:

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

11-[4-(Benzyloxy)phenyl]-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-[4-(Benzyloxy)phenyl]-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-[4-(Benzyloxy)phényl]-3,3,7,8-tétraméthyl-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, 2,3,4,5,10,11-hexahydro-3,3,7,8-tetramethyl-11-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
10-[4-(benzyloxy)phenyl]-5,6,14,14-tetramethyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one
11-(4-(BENZYLOXY)PHENYL)-3,3,7,8-TETRAMETHYL-2,3,4,5,10,11-HEXAHYDRO-1H-DIBENZO(B,E)(1,4)DIAZEPIN-1-ONE
11-(4-(Benzyloxy)phenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo(b,e)[1,4]diazepin-1-one
338748-37-1 [RN]
MFCD00794575 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 626.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.9±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 136.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 8263.88
    ACD/KOC (pH 5.5): 18188.59
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16341.74
    ACD/KOC (pH 7.4): 35967.77
    Polar Surface Area: 50 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 377.3±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.38E-011 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):  0.002673
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014932 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]:  4.523E-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)         :   0.2568
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5087  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7473  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4210
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2162
 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):  9.84E-009 Pa (7.38E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       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 = 285.7564 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.950 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.331E+006
      Log Koc:  6.368 

 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 = 4.466 (BCF = 2.925e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.754E+007  hours   (1.148E+006 days)
    Half-Life from Model Lake : 3.004E+008  hours   (1.252E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.00324         0.724        1000       
   Water     0.931           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

    Click to predict properties on the Chemicalize site


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