ChemSpider 2D Image | MFCD02380256 | C17H13N3O

MFCD02380256

  • Molecular FormulaC17H13N3O
  • Average mass275.305 Da
  • Monoisotopic mass275.105865 Da
  • ChemSpider ID1409872

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

2(1H)-Phthalazinepropanenitrile, 1-oxo-4-phenyl- [ACD/Index Name]
3-(1-Oxo-4-phenyl-1H-phthalazin-2-yl)-propionitrile
3-(1-Oxo-4-phényl-2(1H)-phtalazinyl)propanenitrile [French] [ACD/IUPAC Name]
3-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)propanenitrile [ACD/IUPAC Name]
3-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)propannitril [German] [ACD/IUPAC Name]
MFCD02380256
3-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)propanenitrile
3-(1-Oxo-4-phenyl-1H-phthalazin-2-yl)propionitrile
3-(1-oxo-4-phenyl-2-hydrophthalazin-2-yl)propanenitrile
3-(1-Oxo-4-Phenylphthalazin-2(1H)-yl)propaneitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-829/14136027 [DBID]
BAS 05880891 [DBID]
ZINC02150447 [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: 498.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.0±29.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 83.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.80
    ACD/KOC (pH 5.5): 432.55
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.80
    ACD/KOC (pH 7.4): 432.55
    Polar Surface Area: 56 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 230.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  426
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0516
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1375
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2474
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8895 E-12 cm3/molecule-sec
      Half-Life =     1.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.144E+004
      Log Koc:  4.058 

 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 = 0.506 (BCF = 3.203)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.582E+009  hours   (1.909E+008 days)
    Half-Life from Model Lake : 4.999E+010  hours   (2.083E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.33e-005       28.9         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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