ChemSpider 2D Image | homobaldrinal | C15H16O4

homobaldrinal

  • Molecular FormulaC15H16O4
  • Average mass260.285 Da
  • Monoisotopic mass260.104858 Da
  • ChemSpider ID45354

More details:

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

(7-Formylcyclopenta[c]pyran-4-yl)methyl 3-methylbutanoate [ACD/IUPAC Name]
(7-Formylcyclopenta[c]pyran-4-yl)methyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (7-formylcyclopenta[c]pyran-4-yl)méthyle [French] [ACD/IUPAC Name]
67910-07-0 [RN]
Butanoic acid, 3-methyl-, (7-formylcyclopenta[c]pyran-4-yl)methyl ester [ACD/Index Name]
homobaldrinal
Butanoic acid, 3-methyl-, (7-formylcyclopenta(c)pyran-4-yl)methyl ester
BUTANOIC ACID3-METHYL-,(7-FORMYLCYCLOPENTA[C]- PYRAN-4-YL)METHYL ESTER
MFCD01656125

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

CCRIS 2664 [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: 462.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 207.4±24.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 70.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.19
    ACD/KOC (pH 5.5): 170.32
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.19
    ACD/KOC (pH 7.4): 170.32
    Polar Surface Area: 53 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 43.3±5.0 dyne/cm
    Molar Volume: 218.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 9.66E-005 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):  42.21
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.250E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -5.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7681
   Biowin6 (MITI Non-Linear Model):   0.7323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3061
 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):  0.0129 Pa (9.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00834 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.00874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4105 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.394600 E-17 cm3/molecule-sec
      Half-Life =     0.212 Days (at 7E11 mol/cm3)
      Half-Life =      5.098 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.66
      Log Koc:  1.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.952  days   
  Kb Half-Life at pH 7:       4.544  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.726 (BCF = 53.26)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+004  hours   (511.2 days)
    Half-Life from Model Lake :  1.34E+005  hours   (5582 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.087           0.898        1000       
   Water     24.7            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.548           3.24e+003    0          
     Persistence Time: 471 hr

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