ChemSpider 2D Image | 4-[(4,5-Dimethyl-2-furoyl)oxy]-3,5-dimethoxybenzoic acid | C16H16O7

4-[(4,5-Dimethyl-2-furoyl)oxy]-3,5-dimethoxybenzoic acid

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID4501914

More details:

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

2-Furancarboxylic acid, 4,5-dimethyl-, 4-carboxy-2,6-dimethoxyphenyl ester [ACD/Index Name]
4-[(4,5-Dimethyl-2-furoyl)oxy]-3,5-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
4-[(4,5-Dimethyl-2-furoyl)oxy]-3,5-dimethoxybenzoic acid [ACD/IUPAC Name]
4-{[(4,5-dimethylfuran-2-yl)carbonyl]oxy}-3,5-dimethoxybenzoic acid
Acide 4-[(4,5-diméthyl-2-furoyl)oxy]-3,5-diméthoxybenzoïque [French] [ACD/IUPAC Name]
4-(4,5-dimethylfuran-2-carbonyl)oxy-3,5-dimethoxybenzoic acid
4-(4,5-dimethylfuran-2-carbonyloxy)-3,5-dimethoxybenzoic acid
MFCD00394091

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

BIM-0037729.P001 [DBID]
CBMicro_037594 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 549.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 286.0±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 4.97
    ACD/KOC (pH 5.5): 35.17
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.80
    Polar Surface Area: 95 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 248.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.11E-007 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):  14.05
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3193
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9788
   Biowin6 (MITI Non-Linear Model):   0.8617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 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):  0.000108 Pa (8.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6042 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.5
      Log Koc:  2.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.794E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.114  days   
  Kb Half-Life at pH 7:      21.144  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.526E+008  hours   (3.969E+007 days)
    Half-Life from Model Lake : 1.039E+010  hours   (4.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.94e-005       2.46         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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