ChemSpider 2D Image | MFCD05739307 | C17H16N2

MFCD05739307

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID254209

More details:

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

3,7-Diphenyl-5,6-dihydro-4H-1,2-diazepin [German] [ACD/IUPAC Name]
3,7-Diphenyl-5,6-dihydro-4H-1,2-diazepine [ACD/IUPAC Name]
3,7-Diphényl-5,6-dihydro-4H-1,2-diazépine [French] [ACD/IUPAC Name]
4H-1,2-Diazepine, 5,6-dihydro-3,7-diphenyl- [ACD/Index Name]
MFCD05739307
13338-06-2 [RN]
13365-46-3 [RN]
3,7-diphenyl-5,6-dihydro-4H-diazepine
4H-1,2-DIAZEPINE,5,6-DIHYDRO-3,7-DIPHENYL-
AC1L694G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-407/20680016 [DBID]
NSC148978 [DBID]
NSC620115 [DBID]
ZINC00352345 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 365.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 167.0±21.2 °C
    Index of Refraction: 1.606
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 7.08
    ACD/KOC (pH 5.5): 41.02
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 107.96
    ACD/KOC (pH 7.4): 625.38
    Polar Surface Area: 25 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 230.2±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.01809
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.685E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -2.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8855
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0419
 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):  0.00391 Pa (2.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000768 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.027 
       Mackay model           :  0.0579 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8307 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.895E+005
      Log Koc:  5.462 

 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 = 4.573 (BCF = 3.742e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.85  hours   (1.035 days)
    Half-Life from Model Lake :      403.2  hours   (16.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.237           20           1000       
   Water     2.06            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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