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

[2-Ethyl-4-(2-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID2154864

More details:

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

[2-Ethyl-4-(2-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitril [German] [ACD/IUPAC Name]
[2-Ethyl-4-(2-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile [ACD/IUPAC Name]
[2-Éthyl-4-(2-méthoxyphényl)-2-méthyltétrahydro-2H-pyran-4-yl]acétonitrile [French] [ACD/IUPAC Name]
[2-Ethyl-4-(2-methoxy-phenyl)-2-methyl-tetrahydro-pyran-4-yl]-acetonitrile
2H-Pyran-4-acetonitrile, 2-ethyltetrahydro-4-(2-methoxyphenyl)-2-methyl- [ACD/Index Name]
[2-Ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]acetonitrile
2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]acetonitrile
332392-20-8 [RN]
6000-14-2 [RN]

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

BAS 01579353 [DBID]
BIM-0049755.P001 [DBID]
CBMicro_049827 [DBID]
ChemDiv2_000694 [DBID]
EU-0007845 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 417.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 141.5±17.8 °C
    Index of Refraction: 1.494
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 505.17
    ACD/KOC (pH 5.5): 2997.25
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 505.17
    ACD/KOC (pH 7.4): 2997.25
    Polar Surface Area: 42 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 271.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-006  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  3.784
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.724 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:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3411
   Biowin2 (Non-Linear Model)     :   0.2980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0216  (months      )
   Biowin4 (Primary Survey Model) :   3.1486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4945
   Biowin6 (MITI Non-Linear Model):   0.2667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8401
 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):  0.00397 Pa (2.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000755 
       Octanol/air (Koa) model:  0.0832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8073 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1238
      Log Koc:  3.093 

 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 = 2.365 (BCF = 231.9)
       log Kow used: 3.98 (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:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00324         5.6          1000       
   Water     8.62            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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