ChemSpider 2D Image | Phenyl-(3,5,5-trimethyl-4,5-dihydro-pyrazol-1-yl)-acetonitrile | C14H17N3

Phenyl-(3,5,5-trimethyl-4,5-dihydro-pyrazol-1-yl)-acetonitrile

  • Molecular FormulaC14H17N3
  • Average mass227.305 Da
  • Monoisotopic mass227.142242 Da
  • ChemSpider ID2402008

More details:

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

1H-Pyrazole-1-acetonitrile, 4,5-dihydro-3,5,5-trimethyl-α-phenyl- [ACD/Index Name]
Phenyl(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
Phenyl(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile [ACD/IUPAC Name]
Phényl(3,5,5-triméthyl-4,5-dihydro-1H-pyrazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
Phenyl-(3,5,5-trimethyl-4,5-dihydro-pyrazol-1-yl)-acetonitrile
(2R)-2-phenyl-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
2-phenyl-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
53219-48-0 [RN]
89969-65-3 [RN]
AC1MK5BJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04396433 [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: 344.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.2±30.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 70.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.73
    ACD/KOC (pH 5.5): 335.77
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.75
    ACD/KOC (pH 7.4): 335.97
    Polar Surface Area: 39 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 38.7±7.0 dyne/cm
    Molar Volume: 216.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  18.45
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0828
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 10.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.00869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.41 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4601 E-12 cm3/molecule-sec
      Half-Life =     1.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8497
      Log Koc:  3.929 

 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 = 1.975 (BCF = 94.39)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.327E+005  hours   (1.803E+004 days)
    Half-Life from Model Lake : 4.721E+006  hours   (1.967E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0149          27.1         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.794           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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