ChemSpider 2D Image | Ethyl 5-(1-chloroethyl)-2-furoate | C9H11ClO3

Ethyl 5-(1-chloroethyl)-2-furoate

  • Molecular FormulaC9H11ClO3
  • Average mass202.635 Da
  • Monoisotopic mass202.039673 Da
  • ChemSpider ID16498566

More details:

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

2-Furancarboxylic acid, 5-(1-chloroethyl)-, ethyl ester [ACD/Index Name]
5-(1-Chloroéthyl)-2-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(1-chloroethyl)-2-furoate [ACD/IUPAC Name]
Ethyl-5-(1-chlorethyl)-2-furoat [German] [ACD/IUPAC Name]
18744-04-2 [RN]
5-(1-CHLOROETHYL)-2-FURANCARBOXYLIC ACID ETHYL ESTER
Ethyl 5-(1-chloroethyl)furan-2-carboxylate
ethyl-5-(1-chloroethyl)-2-furoate
MFCD02856715

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

Density: 1.2±0.1 g/cm3
Boiling Point: 258.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 109.8±24.6 °C
Index of Refraction: 1.487
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.55
ACD/KOC (pH 5.5): 475.20
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.55
ACD/KOC (pH 7.4): 475.20
Polar Surface Area: 39 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 171.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0221  (Modified Grain method)
    Subcooled liquid VP: 0.0287 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):  226.8
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  752.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.598E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7139
   Biowin2 (Non-Linear Model)     :   0.9136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5110
   Biowin6 (MITI Non-Linear Model):   0.3667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7023
 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):  3.83 Pa (0.0287 mm Hg)
  Log Koa (Koawin est  ): 5.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-007 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-005 
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  9.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9504 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.895E-002  L/mol-sec
  Kb Half-Life at pH 8:      81.074  days   
  Kb Half-Life at pH 7:       2.220  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.348 (BCF = 22.3)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.62  hours   (1.526 days)
    Half-Life from Model Lake :      518.8  hours   (21.62 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.51  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.811           16.1         1000       
   Water     20.6            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.229           8.1e+003     0          
     Persistence Time: 912 hr

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