ChemSpider 2D Image | 3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C19H16N2O

3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC19H16N2O
  • Average mass288.343 Da
  • Monoisotopic mass288.126251 Da
  • ChemSpider ID2253279

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-tetrahydro-3-phenyl- [ACD/Index Name]
3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-Phényl-2,3,4,5-tétrahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
(9S)-9-phenyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo-[b,e][1,4]diazepin-1-one
3-Phenyl-2,3,4,5-tetrahydro-dibenzo[b,e][1,4]diazepin-1-one
726200-29-9 [RN]
9-phenyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
AC1MG6E0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_014950 [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: 472.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.675
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 12.09
    ACD/KOC (pH 5.5): 111.20
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 97.49
    ACD/KOC (pH 7.4): 896.60
    Polar Surface Area: 41 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 231.1±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.35E-007 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):  30.75
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0398 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]:  1.579E-010 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)         :   0.5661
   Biowin2 (Non-Linear Model)     :   0.2555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0696
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7563
 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):  8.47E-005 Pa (6.35E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0776 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 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): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.668E+004
      Log Koc:  4.222 

 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 = 1.706 (BCF = 50.86)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.295E+006  hours   (2.623E+005 days)
    Half-Life from Model Lake : 6.867E+007  hours   (2.861E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00311         1.33         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.389           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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