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ChemSpider 2D Image | Dimethyl 2-(4-methoxyphenyl)-3,4-furandicarboxylate | C15H14O6

Dimethyl 2-(4-methoxyphenyl)-3,4-furandicarboxylate

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID767268

More details:

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

2-(4-Méthoxyphényl)-3,4-furanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,4-Furandicarboxylic acid, 2-(4-methoxyphenyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 2-(4-methoxyphenyl)-3,4-furandicarboxylate [ACD/IUPAC Name]
Dimethyl 2-(4-methoxyphenyl)furan-3,4-dicarboxylate
Dimethyl-2-(4-methoxyphenyl)-3,4-furandicarboxylat [German] [ACD/IUPAC Name]
82577-49-9 [RN]

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

AH-262/34398036 [DBID]
BIM-0041906.P001 [DBID]
CBMicro_041822 [DBID]
MLS000533722 [DBID]
SMR000141160 [DBID]
ZINC00448157 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±28.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.08
    ACD/KOC (pH 5.5): 564.86
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.08
    ACD/KOC (pH 7.4): 564.86
    Polar Surface Area: 75 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 237.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  48.73
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.618E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0896
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7736
   Biowin6 (MITI Non-Linear Model):   0.7349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6419
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.00451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6832 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  551.9
      Log Koc:  2.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.127E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.438  days   
  Kb Half-Life at pH 7:     194.380  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.516 (BCF = 32.81)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.876E+005  hours   (4.115E+004 days)
    Half-Life from Model Lake : 1.077E+007  hours   (4.489E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.0179          13.7         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.232           3.24e+003    0          
     Persistence Time: 763 hr

    Click to predict properties on the Chemicalize site


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