ChemSpider 2D Image | Butopyronoxyl | C12H18O4

Butopyronoxyl

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID10306

More details:

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

160461 [Beilstein]
2,2-Diméthyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate de butyle [French]
2,2-Diméthyl-4-oxo-3,4-dihydro-2H-pyrane-6-carboxylate de butyle [French] [ACD/IUPAC Name]
208-535-3 [EINECS]
2H-Pyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-, butyl ester [ACD/Index Name]
4I5PG5VZ0V
532-34-3 [RN]
Butopyronoxyl [USP]
Butyl 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate [ACD/IUPAC Name]
Butyl 3,4-dihydro-2,2-dimethyl4-oxo-2H-pyran-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00009 [DBID]
BRN 0160461 [DBID]
Caswell No. 128 [DBID]
ENT 9 [DBID]
EPA Pesticide Chemical Code 046801 [DBID]
HSDB 1526 [DBID]
NSC 404420 [DBID]
NSC404420 [DBID]
NSC5750 [DBID]
ZINC01687164 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1651 (estimated with error: 89) NIST Spectra mainlib_292135, replib_232647, replib_73004

    • Retention Index (Normal Alkane):

      1590.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 532343; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 112.7±18.8 °C
Index of Refraction: 1.468
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.60
ACD/KOC (pH 5.5): 213.39
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.60
ACD/KOC (pH 7.4): 213.39
Polar Surface Area: 53 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 210.8±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  263 deg C
    VP  (exp database):  3.00E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  275.2
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2250.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -5.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3980
   Biowin2 (Non-Linear Model)     :   0.5283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8944  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7449
   Biowin6 (MITI Non-Linear Model):   0.7643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6474
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 8.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  3.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.00269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5566 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.947 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00433 (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 :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.161 (BCF = 14.48)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+004  hours   (784.2 days)
    Half-Life from Model Lake : 2.054E+005  hours   (8560 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.315           4.96         1000       
   Water     24.6            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 523 hr

Click to predict properties on the Chemicalize site


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