ChemSpider 2D Image | (4-Methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile | C18H17N3O

(4-Methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile

  • Molecular FormulaC18H17N3O
  • Average mass291.347 Da
  • Monoisotopic mass291.137177 Da
  • ChemSpider ID512653

More details:






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

(4-Methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile [ACD/IUPAC Name]
(4-Méthoxyphényl)(3-phényl-4,5-dihydro-1H-pyrazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetonitrile, 4,5-dihydro-α-(4-methoxyphenyl)-3-phenyl- [ACD/Index Name]
Acetonitrile, 2-(4-methoxyphenyl)-2-(3-phenyl-4,5-dihydropyrazol-1-yl)-
(4-Methoxy-phenyl)-(3-phenyl-4,5-dihydro-pyrazol-1-yl)-acetonitrile
2-(4-methoxyphenyl)-2-(3-phenyl(2-pyrazolinyl))ethanenitrile
2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
353268-21-0 [RN]
AC1LBVJT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2512/0106727 [DBID]
TimTec1_002802 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 465.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.1±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.52
ACD/KOC (pH 5.5): 1131.43
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.53
ACD/KOC (pH 7.4): 1131.45
Polar Surface Area: 49 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 254.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  3.495
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.872E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1758
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0869
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1728 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.743E+004
      Log Koc:  4.759 

 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 = 2.303 (BCF = 201.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+008  hours   (9.986E+006 days)
    Half-Life from Model Lake : 2.614E+009  hours   (1.089E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       5.46e-005       6.09         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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