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Search term: 117977-19-2 (Found by synonym)

ChemSpider 2D Image | 2-(acetoxymethyl)4-(3-methoxypropoxy)-3-methylpyridine | C13H19NO4

2-(acetoxymethyl)4-(3-methoxypropoxy)-3-methylpyridine

  • Molecular FormulaC13H19NO4
  • Average mass253.294 Da
  • Monoisotopic mass253.131409 Da
  • ChemSpider ID13785059

More details:






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

[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl acetate [ACD/IUPAC Name]
[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl-acetat [German] [ACD/IUPAC Name]
[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl acetate
2-(acetoxymethyl)4-(3-methoxypropoxy)-3-methylpyridine
2-Pyridinemethanol, 4-(3-methoxypropoxy)-3-methyl-, acetate (ester) [ACD/Index Name]
Acétate de [4-(3-méthoxypropoxy)-3-méthyl-2-pyridinyl]méthyle [French] [ACD/IUPAC Name]
(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl acetate
[117977-19-2]
[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methyl acetate
117977-19-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 347.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.8±26.5 °C
Index of Refraction: 1.494
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 7.33
ACD/KOC (pH 5.5): 120.79
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.70
ACD/KOC (pH 7.4): 225.95
Polar Surface Area: 58 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 231.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  744.7
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16720 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-011  atm-m3/mole
   Group Method:   5.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -8.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4858
   Biowin2 (Non-Linear Model)     :   0.7772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6168
   Biowin6 (MITI Non-Linear Model):   0.5412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9186
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 10.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9088 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.1
      Log Koc:  2.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.638 (BCF = 4.342)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.626E+008  hours   (6.776E+006 days)
    Half-Life from Model Lake : 1.774E+009  hours   (7.392E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       6.07e-005       8.3          1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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