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ChemSpider 2D Image | 3-furyl propanoate | C7H7O3

3-furyl propanoate

  • Molecular FormulaC7H7O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11426978

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
Boiling Point: 179.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 41.6±0.0 kJ/mol
Flash Point: 62.6±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.97
ACD/KOC (pH 5.5): 205.76
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.97
ACD/KOC (pH 7.4): 205.76
Polar Surface Area: 39 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.925  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4825
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8559.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -2.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7134
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  112 Pa (0.841 mm Hg)
  Log Koa (Koawin est  ): 3.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-008 
       Octanol/air (Koa) model:  1.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-007 
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2259 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.95
      Log Koc:  1.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.328E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.268  days   
  Kb Half-Life at pH 7:      12.676  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.417 (BCF = 2.612)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.277  hours
    Half-Life from Model Lake :      200.5  hours   (8.353 days)

 Removal In Wastewater Treatment:
    Total removal:               6.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                4.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             6.08         1000       
   Water     40.8            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0944          3.24e+003    0          
     Persistence Time: 277 hr

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