ChemSpider 2D Image | (4-Methoxyphenyl)(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile | C15H19N3O

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

  • Molecular FormulaC15H19N3O
  • Average mass257.331 Da
  • Monoisotopic mass257.152802 Da
  • ChemSpider ID512673

More details:

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

(4-Methoxyphenyl)(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile [ACD/IUPAC Name]
(4-Méthoxyphényl)(3,5,5-triméthyl-4,5-dihydro-1H-pyrazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
(4-Methoxy-phenyl)-(3,5,5-trimethyl-4,5-dihydro-pyrazol-1-yl)-acetonitrile
1H-Pyrazole-1-acetonitrile, 4,5-dihydro-α-(4-methoxyphenyl)-3,5,5-trimethyl- [ACD/Index Name]
2-(4-methoxyphenyl)-2-(3,5,5-trimethyl(2-pyrazolinyl))ethanenitrile
2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
442870-09-9 [RN]
AC1LBVLH
AGN-PC-0JTE8K
More...

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

A2563/0109199 [DBID]
BAS 04396449 [DBID]
EU-0052874 [DBID]
MLS000528790 [DBID]
SMR000121265 [DBID]
TimTec1_002762 [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: 387.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.4±30.7 °C
Index of Refraction: 1.558
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.33
ACD/KOC (pH 5.5): 245.50
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.34
ACD/KOC (pH 7.4): 245.69
Polar Surface Area: 49 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 237.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 3.6E-005 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):  10.77
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.546E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8800
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.1312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1071
 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):  0.0048 Pa (3.6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5411 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6048
      Log Koc:  3.782 

 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 = 2.037 (BCF = 108.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.762E+006  hours   (3.234E+005 days)
    Half-Life from Model Lake : 8.468E+007  hours   (3.528E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000916        8.14         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.942           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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