ChemSpider 2D Image | 4-{[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoic acid | C25H22O6

4-{[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoic acid

  • Molecular FormulaC25H22O6
  • Average mass418.439 Da
  • Monoisotopic mass418.141632 Da
  • ChemSpider ID1392441

More details:

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

2-Furancarboxylic acid, 4-[[[4,8-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl]oxy]methyl]-5-methyl- [ACD/Index Name]
4-{[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoesäure [German] [ACD/IUPAC Name]
4-{[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoic acid [ACD/IUPAC Name]
Acide 4-{[(3-benzyl-4,8-diméthyl-2-oxo-2H-chromén-7-yl)oxy]méthyl}-5-méthyl-2-furoïque [French] [ACD/IUPAC Name]
376376-19-1 [RN]
4-[(3-BENZYL-4,8-DIMETHYL-2-OXOCHROMEN-7-YL)OXYMETHYL]-5-METHYLFURAN-2-CARBOXYLIC ACID

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

ChemDiv3_003894 [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: 631.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 335.8±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 171.62
    ACD/KOC (pH 5.5): 348.58
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 17.52
    ACD/KOC (pH 7.4): 35.59
    Polar Surface Area: 86 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 324.0±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.94E-011 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):  0.01188
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -11.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3234
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2419  (months      )
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4209
   Biowin6 (MITI Non-Linear Model):   0.1197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0460
 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):  1.19E-008 Pa (8.94E-011 mm Hg)
  Log Koa (Koawin est  ): 17.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  5.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1198 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.519E+004
      Log Koc:  4.814 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.439E+009  hours   (3.1E+008 days)
    Half-Life from Model Lake : 8.115E+010  hours   (3.381E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.0022          0.274        1000       
   Water     2.32            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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