ChemSpider 2D Image | 4-Phenyl-2,3-dihydro-1H-1,5-benzodiazepine | C15H14N2

4-Phenyl-2,3-dihydro-1H-1,5-benzodiazepine

  • Molecular FormulaC15H14N2
  • Average mass222.285 Da
  • Monoisotopic mass222.115692 Da
  • ChemSpider ID2052087

More details:

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

1H-1,5-Benzodiazepine, 2,3-dihydro-4-phenyl- [ACD/Index Name]
20927-57-5 [RN]
4-Phenyl-2,3-dihydro-1H-1,5-benzodiazepin [German] [ACD/IUPAC Name]
4-Phenyl-2,3-dihydro-1H-1,5-benzodiazepine [ACD/IUPAC Name]
4-Phényl-2,3-dihydro-1H-1,5-benzodiazépine [French] [ACD/IUPAC Name]
1H-1,5-Benzodiazepine,2,3-dihydro-4-phenyl-
1-Phenylbenzimidazole Analog 7
2,3-Dihydro-4-phenyl-1H-1,5-benzodiazepine
2-PHENYL-4,5-DIHYDRO-3H-1,5-BENZODIAZEPINE
4-Phenyl-2,3-dihydro-1H-benzo[b][1,4]diazepine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 372.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±25.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 70.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 29.02
    ACD/KOC (pH 5.5): 260.86
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 112.69
    ACD/KOC (pH 7.4): 1013.03
    Polar Surface Area: 24 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 198.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-006  (Modified Grain method)
    Subcooled liquid VP: 6.55E-005 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):  16.34
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8652 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5361
   Biowin2 (Non-Linear Model)     :   0.4364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0065
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3224
 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):  0.00873 Pa (6.55E-005 mm Hg)
  Log Koa (Koawin est  ): 9.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.0753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1879 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.607E+004
      Log Koc:  4.206 

 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 = 2.286 (BCF = 193.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+004  hours   (813.7 days)
    Half-Life from Model Lake : 2.132E+005  hours   (8882 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.11            4.06         1000       
   Water     15.2            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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