ChemSpider 2D Image | 2-[Bis(5-methyl-2-furyl)methyl]benzoic acid | C18H16O4

2-[Bis(5-methyl-2-furyl)methyl]benzoic acid

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID2032799

More details:

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

2-[Bis(5-methyl-2-furyl)methyl]benzoesäure [German] [ACD/IUPAC Name]
2-[Bis(5-methyl-2-furyl)methyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[bis(5-méthyl-2-furyl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[bis(5-methyl-2-furanyl)methyl]- [ACD/Index Name]
2-(bis(5-methyl-2-furyl)methyl)benzoic acid
2-(bis(5-methyl-2-furyl)methyl)benzoic acid (en)
2-(Bis(5-methylfuran-2-yl)methyl)benzoic acid
2-[bis(5-methylfuran-2-yl)methyl]benzoic acid
2-[Bis-(5-methyl-furan-2-yl)-methyl]-benzoic acid
352540-52-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 187.5±27.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 47.99
    ACD/KOC (pH 5.5): 189.02
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 2.11
    ACD/KOC (pH 7.4): 8.31
    Polar Surface Area: 64 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 243.3±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  0.4193
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9473
   Biowin2 (Non-Linear Model)     :   0.9505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3465
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4867
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7320 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.065E+004
      Log Koc:  4.486 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+006  hours   (4.439E+004 days)
    Half-Life from Model Lake : 1.162E+007  hours   (4.843E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00646         1.27         1000       
   Water     7.23            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  28.7            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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