ChemSpider 2D Image | {7-[(2-Methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid | C21H20O6

{7-[(2-Methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID1105804

More details:

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

{7-[(2-Methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid [ACD/IUPAC Name]
{7-[(2-Methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}essigsäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo- [ACD/Index Name]
Acide {7-[(2-méthoxybenzyl)oxy]-4,8-diméthyl-2-oxo-2H-chromén-3-yl}acétique [French] [ACD/IUPAC Name]
[7-(2-Methoxy-benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]-acetic acid
2-(2-keto-4,8-dimethyl-7-o-anisyloxy-chromen-3-yl)acetic acid
2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
2-{7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetic acid
500203-86-1 [RN]
AC1LQ77M
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 204.8±23.6 °C
    Index of Refraction: 1.591
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 20.77
    ACD/KOC (pH 5.5): 98.94
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.18
    Polar Surface Area: 82 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 290.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-009 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):  2.639
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -11.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1375
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6988  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6169
   Biowin6 (MITI Non-Linear Model):   0.3749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  2.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2782 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 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
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1399
      Log Koc:  3.146 

 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: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+010  hours   (1.182E+009 days)
    Half-Life from Model Lake : 3.096E+011  hours   (1.29E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000191        0.277        1000       
   Water     10.6            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.8             8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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