ChemSpider 2D Image | Methyl 3-furoate | C6H6O3

Methyl 3-furoate

  • Molecular FormulaC6H6O3
  • Average mass126.110 Da
  • Monoisotopic mass126.031693 Da
  • ChemSpider ID14215

More details:

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

13129-23-2 [RN]
3-Furancarboxylic acid, methyl ester [ACD/Index Name]
3-Furoate de méthyle [French] [ACD/IUPAC Name]
3-Furoic acid, methyl ester
Methyl 3-Furancarboxylate
Methyl 3-furoate [ACD/IUPAC Name]
methyl furan-3-carboxylate
Methyl-3-furoat [German] [ACD/IUPAC Name]
[13129-23-2] [RN]
131119-04-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V05P3H54N5 [DBID]
129852_ALDRICH [DBID]
48050_FLUKA [DBID]
AI3-23585 [DBID]
AIDS018154 [DBID]
AIDS-018154 [DBID]
BRN 0111110 [DBID]
CCRIS 2158 [DBID]
CCRIS 4693 [DBID]
FEMA No. 2703 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 160.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 47.3±19.8 °C
Index of Refraction: 1.463
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.11
ACD/KOC (pH 5.5): 127.17
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.11
ACD/KOC (pH 7.4): 127.17
Polar Surface Area: 39 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 110.1±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) =  1.20
    Log Kow (Exper. database match) =  1.28
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  160 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7683
       log Kow used: 1.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35360 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.421E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (exp database)
  Log Kaw used:  -2.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7058
   Biowin6 (MITI Non-Linear Model):   0.8470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  305 Pa (2.29 mm Hg)
  Log Koa (Koawin est  ): 4.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-009 
       Octanol/air (Koa) model:  3.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-007 
       Mackay model           :  7.86E-007 
       Octanol/air (Koa) model:  2.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2293 E-12 cm3/molecule-sec
      Half-Life =     0.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.876  days   
  Kb Half-Life at pH 7:       1.064  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.286 (BCF = 1.93)
       log Kow used: 1.28 (expkow database)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.15  hours
    Half-Life from Model Lake :        314  hours   (13.08 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            19.4         1000       
   Water     41.3            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 322 hr

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