ChemSpider 2D Image | Ethyl furfuryl ether | C7H10O2

Ethyl furfuryl ether

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID72666

More details:






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

2-(Ethoxymethyl)furan [ACD/IUPAC Name]
2-(Ethoxymethyl)furan [German] [ACD/IUPAC Name]
2-(Éthoxyméthyl)furane [French] [ACD/IUPAC Name]
228-454-7 [EINECS]
6270-56-0 [RN]
Ethyl 2-furfuryl ether
Ethyl furfuryl ether
Furan, 2-(ethoxymethyl)- [ACD/Index Name]
T5OJ B1O2 [WLN]
[6270-56-0] [RN]
More...

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

9Y4OZI563U [DBID]
AI3-23507 [DBID]
NSC35558 [DBID]
UNII:9Y4OZI563U [DBID]
UNII-9Y4OZI563U [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 136.5±15.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 41.2±9.3 °C
Index of Refraction: 1.452
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.11
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.11
Polar Surface Area: 22 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 127.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  149 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3817
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -2.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3571
   Biowin6 (MITI Non-Linear Model):   0.3685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2316
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  512 Pa (3.84 mm Hg)
  Log Koa (Koawin est  ): 4.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-009 
       Octanol/air (Koa) model:  2.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-007 
       Mackay model           :  4.69E-007 
       Octanol/air (Koa) model:  2.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5072 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.97
      Log Koc:  1.716 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.559 (BCF = 3.626)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.279  hours
    Half-Life from Model Lake :      184.5  hours   (7.687 days)

 Removal In Wastewater Treatment:
    Total removal:               6.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                4.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           2.28         1000       
   Water     38              360          1000       
   Soil      61.4            720          1000       
   Sediment  0.098           3.24e+003    0          
     Persistence Time: 288 hr




                    

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