ChemSpider 2D Image | [2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetonitrile | C17H23NO2

[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetonitrile

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID3828070

More details:

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

[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetonitril [German] [ACD/IUPAC Name]
[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetonitrile [ACD/IUPAC Name]
[2-Isopropyl-4-(2-méthoxyphényl)tétrahydro-2H-pyran-4-yl]acétonitrile [French] [ACD/IUPAC Name]
2H-Pyran-4-acetonitrile, tetrahydro-4-(2-methoxyphenyl)-2-(1-methylethyl)- [ACD/Index Name]
[2-isopropyl-4-(o-methoxyphenyl)tetrahydropyran-4-yl]acetonitrile
[4-(2-methoxyphenyl)-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]acetonitrile
2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetonitrile
799824-29-6 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 423.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 144.3±17.8 °C
    Index of Refraction: 1.502
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 298.25
    ACD/KOC (pH 5.5): 2055.48
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 298.25
    ACD/KOC (pH 7.4): 2055.48
    Polar Surface Area: 42 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 267.2±3.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  4.061
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-010  atm-m3/mole
   Group Method:   1.17E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.578E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5250
   Biowin2 (Non-Linear Model)     :   0.7040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.1121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6583
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.0759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9117 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1295
      Log Koc:  3.112 

 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 = 2.338 (BCF = 217.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+006  hours   (5.854E+004 days)
    Half-Life from Model Lake : 1.533E+007  hours   (6.386E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00322         4.28         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.25            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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