ChemSpider 2D Image | MFCD00046108 | C8H10O3

MFCD00046108

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID11487

More details:






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

1340-10-9 [RN]
210-407-7 [EINECS]
2-Furancarboxylic acid, propyl ester [ACD/Index Name]
2-Furancarboxylic acid, propyl ester (9CI)
2-Furoate de propyle [French] [ACD/IUPAC Name]
615-10-1 [RN]
MFCD00046108
n-Propyl furoate
Propyl 2-Furancarboxylate
Propyl 2-furoate [ACD/IUPAC Name]
More...

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

73AJ7QL41Q [DBID]
AI3-23590 [DBID]
BRN 0116684 [DBID]
FEMA No. 2946 [DBID]
NSC 35559 [DBID]
NSC35559 [DBID]
UNII:73AJ7QL41Q [DBID]
UNII-73AJ7QL41Q [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 82.4±19.8 °C
Index of Refraction: 1.465
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.09
ACD/KOC (pH 5.5): 265.50
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.09
ACD/KOC (pH 7.4): 265.50
Polar Surface Area: 39 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 143.1±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1627
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3645.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -2.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8483
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7211
   Biowin6 (MITI Non-Linear Model):   0.8532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6941
 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):  41.5 Pa (0.311 mm Hg)
  Log Koa (Koawin est  ): 4.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-008 
       Octanol/air (Koa) model:  8.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-006 
       Mackay model           :  5.79E-006 
       Octanol/air (Koa) model:  6.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2465 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143
      Log Koc:  2.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.397E-002  L/mol-sec
  Kb Half-Life at pH 8:      95.539  days   
  Kb Half-Life at pH 7:       2.616  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.788 (BCF = 6.137)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.18  hours
    Half-Life from Model Lake :      247.9  hours   (10.33 days)

 Removal In Wastewater Treatment:
    Total removal:               5.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                3.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            15.8         1000       
   Water     32.1            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 353 hr




                    

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