ChemSpider 2D Image | 4-Methoxypyridine | C6H7NO

4-Methoxypyridine

  • Molecular FormulaC6H7NO
  • Average mass109.126 Da
  • Monoisotopic mass109.052765 Da
  • ChemSpider ID62489

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

4-Methoxypyridin [German] [ACD/IUPAC Name]
4-Methoxypyridine [ACD/IUPAC Name]
4-Méthoxypyridine [French] [ACD/IUPAC Name]
Pyridine, 4-methoxy- [ACD/Index Name]
[620-08-6]
1122-96-9 [RN]
210-624-7 [EINECS]
4- Methoxypyridine
4-Methoxy Pyridine
4-Methoxypyridine 95+%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

460621_ALDRICH [DBID]
AC-907/25004551 [DBID]
ZINC00330918 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 168.0±13.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 58.8±10.1 °C
Index of Refraction: 1.493
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.16
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 90.25
Polar Surface Area: 22 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 106.7±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) =  0.89
    Log Kow (Exper. database match) =  1.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.533e+004
       log Kow used: 1.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6069e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-007  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (exp database)
  Log Kaw used:  -4.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5825
   Biowin6 (MITI Non-Linear Model):   0.6766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1939
 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):  313 Pa (2.35 mm Hg)
  Log Koa (Koawin est  ): 5.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-009 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-007 
       Mackay model           :  7.66E-007 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9102 E-12 cm3/molecule-sec
      Half-Life =     2.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.8
      Log Koc:  2.071 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      126.4  hours   (5.267 days)
    Half-Life from Model Lake :       1466  hours   (61.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.76            52.3         1000       
   Water     48.5            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 593 hr




                    

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