InChI=1/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	11485
Empirical Formula:	C₇H₈O₃
Molecular Weight:	140.1366
Nominal Mass:	140 Da
Average Mass:	140.1366 Da
Monoisotopic Mass:	140.047344 Da

Systematic Name:

ethyl furan-2-carboxylate

SMILES:

O=C(OCC)c1occc1 Copy

InChI:

InChI=1/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3 Copy

InChIKey:

NHXSTXWKZVAVOQ-UHFFFAOYAN

Std. InChI:

InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3 Copy

Std. InChIKey:

NHXSTXWKZVAVOQ-UHFFFAOYSA-N

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User Data

experimental physchem properties

Melting Point: 33-36

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 195-196

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 70(158F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.120

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	1.52	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.52	ACD/LogD (pH 7.4):	1.52
ACD/BCF (pH 5.5):	8.42	ACD/BCF (pH 7.4):	8.42
ACD/KOC (pH 5.5):	159.91	ACD/KOC (pH 7.4):	159.91
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	39.44 Å²
Index of Refraction:	1.464	Molar Refractivity:	34.95 cm³
Molar Volume:	126.6 cm³	Polarizability:	13.85 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	1.106 g/cm³
Flash Point:	70.6 °C	Enthalpy of Vaporization:	43.3 kJ/mol
Boiling Point:	196.8 °C at 760 mmHg	Vapour Pressure:	0.391 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44
    Log Kow (Exper. database match) =  1.52
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.318  (Modified Grain method)
    MP  (exp database):  34.5 deg C
    BP  (exp database):  196.8 deg C
    VP  (exp database):  4.05E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.503 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4210
       log Kow used: 1.52 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (exp database)
  Log Kaw used:  -2.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.246
      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):  67.1 Pa (0.503 mm Hg)
  Log Koa (Koawin est  ): 4.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  4.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-006 
       Mackay model           :  3.58E-006 
       Octanol/air (Koa) model:  3.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7540 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.470 (BCF = 2.954)
       log Kow used: 1.52 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.28  hours
    Half-Life from Model Lake :      276.8  hours   (11.53 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                2.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.78            17.4         1000       
   Water     38.2            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0918          3.24e+003    0          
     Persistence Time: 326 hr

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