ChemSpider 2D Image | 6-Benzyl-5H-dibenzo[d,f][1,3]diazepine | C20H16N2

6-Benzyl-5H-dibenzo[d,f][1,3]diazepine

  • Molecular FormulaC20H16N2
  • Average mass284.354 Da
  • Monoisotopic mass284.131348 Da
  • ChemSpider ID117746

More details:

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

5H-Dibenzo[d,f][1,3]diazepine, 6-(phenylmethyl)- [ACD/Index Name]
6-Benzyl-5H-dibenzo[d,f][1,3]diazepin [German] [ACD/IUPAC Name]
6-Benzyl-5H-dibenzo[d,f][1,3]diazepine [ACD/IUPAC Name]
6-Benzyl-5H-dibenzo[d,f][1,3]diazépine [French] [ACD/IUPAC Name]
5H-Dibenzo(d,f)(1,3)diazepine, 6-(phenylmethyl)-
6-Bdbda
6-Benzyl-5H-dibenzodiazepine
80462-90-4 [RN]
84901-45-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.6±25.4 °C
Index of Refraction: 1.645
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 18.82
ACD/KOC (pH 5.5): 79.28
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 159.37
ACD/KOC (pH 7.4): 671.30
Polar Surface Area: 24 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 249.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  0.04691
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063437 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -6.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5612
   Biowin2 (Non-Linear Model)     :   0.3635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2404
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5859
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1845 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.291E+005
      Log Koc:  5.517 

 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 = 3.266 (BCF = 1844)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.812E+005  hours   (1.588E+004 days)
    Half-Life from Model Lake : 4.159E+006  hours   (1.733E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.123           6.39         1000       
   Water     9.39            900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  29.6            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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