ChemSpider 2D Image | 2-Methyl-4,6-bis(4-propoxyphenyl)pyridine | C24H27NO2

2-Methyl-4,6-bis(4-propoxyphenyl)pyridine

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID2347492

More details:

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

2-Methyl-4,6-bis(4-propoxyphenyl)pyridin [German] [ACD/IUPAC Name]
2-Methyl-4,6-bis(4-propoxyphenyl)pyridine [ACD/IUPAC Name]
2-Methyl-4,6-bis-(4-propoxy-phenyl)-pyridine
2-Méthyl-4,6-bis(4-propoxyphényl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-methyl-4,6-bis(4-propoxyphenyl)- [ACD/Index Name]
1-[6-methyl-2-(4-propoxyphenyl)(4-pyridyl)]-4-propoxybenzene

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

BAS 00119413 [DBID]
ZINC02677411 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 171.7±19.0 °C
Index of Refraction: 1.555
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 2086.11
ACD/KOC (pH 5.5): 4175.37
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20438.35
ACD/KOC (pH 7.4): 40907.46
Polar Surface Area: 31 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 343.5±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-010  (Modified Grain method)
    Subcooled liquid VP: 3.95E-008 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):  0.005487
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   1.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7394
   Biowin2 (Non-Linear Model)     :   0.7877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9951  (months      )
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3158
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4519
 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):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6642 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.242E+006
      Log Koc:  6.351 

 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 = 4.802 (BCF = 6.335e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8907  hours   (371.1 days)
    Half-Life from Model Lake : 9.733E+004  hours   (4055 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0371          4.7          1000       
   Water     1.52            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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