ChemSpider 2D Image | MFCD04392469 | C13H10O5

MFCD04392469

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID841759

More details:

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

3-Furancarboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-methyl- [ACD/Index Name]
5-(1,3-Benzodioxol-5-yl)-2-methyl-3-furoesäure [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-2-methyl-3-furoic acid [ACD/IUPAC Name]
Acide 5-(1,3-benzodioxol-5-yl)-2-méthyl-3-furoïque [French] [ACD/IUPAC Name]
MFCD04392469
5-(1,3-benzodioxol-5-yl)-2-methylfuran-3-carboxylic acid
5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-methylfuran-3-carboxylic acid
5-(2H-benzo[d]1,3-dioxolen-5-yl)-2-methylfuran-3-carboxylic acid
5-Benzo[1,3]dioxol-5-yl-2-methyl-furan-3-carboxylic acid
696627-46-0 [RN]
More...

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

ZERO/005228 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 206.1±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 8.45
ACD/KOC (pH 5.5): 73.34
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 69 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 177.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-005 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):  307.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1181.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.523E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1671
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4475
   Biowin6 (MITI Non-Linear Model):   0.1676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2206
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.1653 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+006  hours   (5.453E+004 days)
    Half-Life from Model Lake : 1.428E+007  hours   (5.949E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00549         0.613        1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement