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ChemSpider 2D Image | MFCD00209524 | C13H20O3

MFCD00209524

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID56626

More details:






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

254-378-9 [EINECS]
2-Furancarboxylic acid, octyl ester [ACD/Index Name]
2-Furoate d'octyle [French] [ACD/IUPAC Name]
39251-88-2 [RN]
MFCD00209524
n-Octyl 2-furancarboxylate
Octyl 2-furancarboxylate
Octyl 2-furoate [ACD/IUPAC Name]
Octyl-2-furoat [German] [ACD/IUPAC Name]
T5OJ BVO8 [WLN]
More...

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

FO88UQ934J [DBID]
FEMA No. 3518 [DBID]
UNII:FO88UQ934J [DBID]
UNII-FO88UQ934J [DBID]
W351806_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 136.9±20.4 °C
Index of Refraction: 1.468
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2293.75
ACD/KOC (pH 5.5): 8852.68
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2293.75
ACD/KOC (pH 7.4): 8852.68
Polar Surface Area: 39 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 225.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0017  (Modified Grain method)
    Subcooled liquid VP: 0.00346 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):  5.843
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.587E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -1.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9234
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1420  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0222  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7596
   Biowin6 (MITI Non-Linear Model):   0.8679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  0.461 Pa (0.00346 mm Hg)
  Log Koa (Koawin est  ): 6.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  5.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000235 
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  4.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3117 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3052
      Log Koc:  3.485 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.740E-002  L/mol-sec
  Kb Half-Life at pH 8:     214.478  days   
  Kb Half-Life at pH 7:       5.872  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.679 (BCF = 47.72)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.008  hours
    Half-Life from Model Lake :      180.2  hours   (7.509 days)

 Removal In Wastewater Treatment:
    Total removal:              53.77  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    48.12  percent
    Total to Air:                5.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            11           1000       
   Water     17.4            360          1000       
   Soil      76              720          1000       
   Sediment  5.23            3.24e+003    0          
     Persistence Time: 453 hr




                    

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