ChemSpider 2D Image | Maltol Isobutyrate | C10H12O4

Maltol Isobutyrate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID2600375

More details:

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

265-755-2 [EINECS]
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate [ACD/IUPAC Name]
2-Methyl-4-oxo-4H-pyran-3-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de 2-méthyl-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
65416-14-0 [RN]
Maltol Isobutyrate
Propanoic acid, 2-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester [ACD/Index Name]
(2-Methyl-4-oxopyran-3-yl) 2-methylpropanoate
(2-Methyl-4-oxo-pyran-3-yl) 2-methylpropanoate
[65416-14-0] [RN]
More...

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

6LE3UBK142 [DBID]
3462 [DBID]
FEMA No. 3462 [DBID]
UNII:6LE3UBK142 [DBID]
UNII-6LE3UBK142 [DBID]
W346209_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 322.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 142.6±24.9 °C
Index of Refraction: 1.496
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.45
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.45
Polar Surface Area: 53 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 169.0±5.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.00408 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):  1628
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35635 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4878
   Biowin2 (Non-Linear Model)     :   0.6034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8746  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7617  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5543
   Biowin6 (MITI Non-Linear Model):   0.5124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1928
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.544 Pa (0.00408 mm Hg)
  Log Koa (Koawin est  ): 5.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-006 
       Octanol/air (Koa) model:  2.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.000441 
       Octanol/air (Koa) model:  1.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8520 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.670E-002  L/mol-sec
  Kb Half-Life at pH 8:     141.476  days   
  Kb Half-Life at pH 7:       3.873  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.606 (BCF = 4.037)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      657.5  hours   (27.4 days)
    Half-Life from Model Lake :       7290  hours   (303.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.488           4.07         1000       
   Water     35.8            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0962          3.24e+003    0          
     Persistence Time: 394 hr

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