ChemSpider 2D Image | 3397 | C10H14O3

3397

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID55812

More details:






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

253-160-0 [EINECS]
2-Furanylmethyl pentanoate
2-Furfuryl pentanoate
2-Furylmethyl pentanoate
2-Furylmethyl valerate [ACD/IUPAC Name]
2-Furylmethylvalerat [German] [ACD/IUPAC Name]
3397
36701-01-6 [RN]
Furfuryl pentanoate
Furfuryl valerate
More...

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

8KBJ13E9P2 [DBID]
FEMA No. 3397 [DBID]
UNII:8KBJ13E9P2 [DBID]
UNII-8KBJ13E9P2 [DBID]
W339709_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1307 (estimated with error: 89) NIST Spectra mainlib_250081
    • Retention Index (Normal Alkane):

      1245 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 36701016; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1218.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 36701016; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      1753 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 36701016; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 230.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.467
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.45
ACD/KOC (pH 5.5): 567.96
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.45
ACD/KOC (pH 7.4): 567.96
Polar Surface Area: 39 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0789  (Modified Grain method)
    BP  (exp database):  228 deg C
    Subcooled liquid VP: 0.0816 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):  171
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -2.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2350  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.7782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3950
 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):  10.9 Pa (0.0816 mm Hg)
  Log Koa (Koawin est  ): 5.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2161 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.184E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.775  days   
  Kb Half-Life at pH 7:      67.746  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.551 (BCF = 35.6)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.33  hours   (1.055 days)
    Half-Life from Model Lake :      389.5  hours   (16.23 days)

 Removal In Wastewater Treatment:
    Total removal:               6.72  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.89  percent
    Total to Air:                1.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           2.44         1000       
   Water     24.3            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.35            3.24e+003    0          
     Persistence Time: 438 hr




                    

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