ChemSpider 2D Image | CP-316311 | C21H29NO2

CP-316311

  • Molecular FormulaC21H29NO2
  • Average mass327.461 Da
  • Monoisotopic mass327.219818 Da
  • ChemSpider ID7994551

More details:

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

2-(Mesityloxy)-3,6-dimethyl-4-(3-pentanyloxy)pyridin [German] [ACD/IUPAC Name]
2-(Mesityloxy)-3,6-dimethyl-4-(3-pentanyloxy)pyridine [ACD/IUPAC Name]
2-(Mésityloxy)-3,6-diméthyl-4-(3-pentanyloxy)pyridine [French] [ACD/IUPAC Name]
4-(1-ethylpropoxy)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine
CP-316311
Pyridine, 4-(1-ethylpropoxy)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)- [ACD/Index Name]
175139-41-0 [RN]
2-(mesityloxy)-3,6-dimethyl-4-(pentan-3-yloxy)pyridine
3,6-dimethyl-4-(pentan-3-yloxy)-2-(2,4,6-trimethylphenoxy)pyridine
3,6-dimethyl-4-pentan-3-yloxy-2-(2,4,6-trimethylphenoxy)pyridine
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 413.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 149.7±17.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 5392.16
    ACD/KOC (pH 5.5): 12800.29
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12469.36
    ACD/KOC (pH 7.4): 29600.67
    Polar Surface Area: 31 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 325.0±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  0.01514
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.347E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -4.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7708  (months      )
   Biowin4 (Primary Survey Model) :   3.1681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3758
   Biowin6 (MITI Non-Linear Model):   0.1143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5850
 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):  0.000661 Pa (4.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  0.0762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8605 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.355E+005
      Log Koc:  5.372 

 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 = 4.482 (BCF = 3.032e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2507  hours   (104.4 days)
    Half-Life from Model Lake :  2.75E+004  hours   (1146 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0284          2.89         1000       
   Water     1.72            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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