ChemSpider 2D Image | 1,4-Diphenyl-5,6,7,8-tetrahydrophthalazine | C20H18N2

1,4-Diphenyl-5,6,7,8-tetrahydrophthalazine

  • Molecular FormulaC20H18N2
  • Average mass286.370 Da
  • Monoisotopic mass286.147003 Da
  • ChemSpider ID4923097

More details:

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

1,4-Diphényl-5,6,7,8-tétrahydrophtalazine [French] [ACD/IUPAC Name]
1,4-Diphenyl-5,6,7,8-tetrahydrophthalazin [German] [ACD/IUPAC Name]
1,4-Diphenyl-5,6,7,8-tetrahydrophthalazine [ACD/IUPAC Name]
Phthalazine, 5,6,7,8-tetrahydro-1,4-diphenyl- [ACD/Index Name]
1,4-Diphenyl-5,6,7,8-tetrahydro-phthalazine
68629-74-3 [RN]
AC1O4UJM
AGN-PC-0LT8EI
AKOS001079567
MCULE-1380958067
More...

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

ZINC05959512 [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: 561.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 258.3±23.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3535.69
    ACD/KOC (pH 5.5): 12022.47
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3581.18
    ACD/KOC (pH 7.4): 12177.16
    Polar Surface Area: 26 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 253.3±3.0 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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  0.005072
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.651E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1637
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 15.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8984 E-12 cm3/molecule-sec
      Half-Life =     0.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.29E+006
      Log Koc:  6.360 

 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 = 4.121 (BCF = 1.322e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.682E+007  hours   (1.951E+006 days)
    Half-Life from Model Lake : 5.107E+008  hours   (2.128E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.000119        21.6         1000       
   Water     2.59            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  52.2            8.1e+003     0          
     Persistence Time: 3.64e+003 hr

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