ChemSpider 2D Image | 2-Furylmethyl heptanoate | C12H18O3

2-Furylmethyl heptanoate

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID484397

More details:






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

2-Furanylmethyl heptanoate
2-Furylmethyl heptanoate [ACD/IUPAC Name]
2-Furylmethyl-heptanoat [German] [ACD/IUPAC Name]
31549042 [Beilstein]
39481-28-2 [RN]
Furfuryl heptanoate
Heptanoate de 2-furylméthyle [French] [ACD/IUPAC Name]
Heptanoic acid, 2-furanylmethyl ester [ACD/Index Name]
T5OJ B1OV6 [WLN]
Furan-2-ylmethyl heptanoate [ACD/IUPAC Name]
More...

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

W503304_ALDRICH [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1506 (estimated with error: 89) NIST Spectra mainlib_250083, replib_118080
    • Retention Index (Normal Alkane):

      1443 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 39481282; 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
      1950 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 39481282; 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: 267.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 115.1±7.0 °C
Index of Refraction: 1.468
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.62
ACD/KOC (pH 5.5): 2965.14
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 497.62
ACD/KOC (pH 7.4): 2965.14
Polar Surface Area: 39 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 207.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00489  (Modified Grain method)
    Subcooled liquid VP: 0.00792 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):  17.87
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.571E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -2.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1730  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0424  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6468
   Biowin6 (MITI Non-Linear Model):   0.7865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  1.06 Pa (0.00792 mm Hg)
  Log Koa (Koawin est  ): 6.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-006 
       Octanol/air (Koa) model:  8.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  6.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0422 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 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 = 2.308 (BCF = 203.1)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.07  hours
    Half-Life from Model Lake :      296.9  hours   (12.37 days)

 Removal In Wastewater Treatment:
    Total removal:              28.03  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.53  percent
    Total to Air:                2.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.278           2.38         1000       
   Water     21.6            360          1000       
   Soil      75.9            720          1000       
   Sediment  2.26            3.24e+003    0          
     Persistence Time: 453 hr




                    

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