ChemSpider 2D Image | MFCD12974111 | C15H22O5

MFCD12974111

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID206910

More details:

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

(5-Hydroxy-4-oxo-4H-pyran-2-yl)methyl nonanoate [ACD/IUPAC Name]
(5-Hydroxy-4-oxo-4H-pyran-2-yl)methyl-nonanoat [German] [ACD/IUPAC Name]
MFCD12974111
Nonanoate de (5-hydroxy-4-oxo-4H-pyran-2-yl)méthyle [French] [ACD/IUPAC Name]
Nonanoic acid, (5-hydroxy-4-oxo-4H-pyran-2-yl)methyl ester [ACD/Index Name]
6313-84-4 [RN]
69833-25-6 [RN]

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

NSC40198 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±6.0 kJ/mol
Flash Point: 153.9±22.2 °C
Index of Refraction: 1.510
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.79
ACD/KOC (pH 5.5): 1417.63
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 132.73
ACD/KOC (pH 7.4): 1058.30
Polar Surface Area: 73 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 246.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-009  (Modified Grain method)
    Subcooled liquid VP: 8.43E-008 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):  65.2
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7139
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1426  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0359  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9044
   Biowin6 (MITI Non-Linear Model):   0.8873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1551
 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):  1.12E-005 Pa (8.43E-008 mm Hg)
  Log Koa (Koawin est  ): 8.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  3.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.00255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2019 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 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): 0.931 (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 :  8.171E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.171  days   
  Kb Half-Life at pH 7:       2.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.443 (BCF = 27.75)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8708  hours   (362.8 days)
    Half-Life from Model Lake : 9.513E+004  hours   (3964 days)

 Removal In Wastewater Treatment:
    Total removal:               4.21  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            3.08         1000       
   Water     24.7            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.276           3.24e+003    0          
     Persistence Time: 487 hr

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