ChemSpider 2D Image | (2-Methylphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile | C19H19N3

(2-Methylphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile

  • Molecular FormulaC19H19N3
  • Average mass289.374 Da
  • Monoisotopic mass289.157898 Da
  • ChemSpider ID2263798

More details:

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

(2-Methylphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
(2-Methylphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile [ACD/IUPAC Name]
(2-Méthylphényl)(3-méthyl-5-phényl-4,5-dihydro-1H-pyrazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetonitrile, 4,5-dihydro-3-methyl-α-(2-methylphenyl)-5-phenyl- [ACD/Index Name]
(3-Methyl-5-phenyl-4,5-dihydro-pyrazol-1-yl)-o-tolyl-acetonitrile
2-(2-methylphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
878977-56-1 [RN]
AC1MGUQS
AGN-PC-0530E2
AKOS005417578
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4017/0171339 [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: 457.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.5±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 91.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.22
    ACD/KOC (pH 5.5): 1681.06
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.25
    ACD/KOC (pH 7.4): 1681.32
    Polar Surface Area: 39 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 263.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.6308
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0995
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0389
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5897 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.206E+005
      Log Koc:  5.344 

 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 = 2.984 (BCF = 963.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.67E+006  hours   (4.029E+005 days)
    Half-Life from Model Lake : 1.055E+008  hours   (4.395E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00109         8.68         1000       
   Water     9.12            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  12.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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