ChemSpider 2D Image | 4-(4-Methyl-2-oxo-2H-chromen-7-yloxymethyl)-benzoic acid | C18H14O5

4-(4-Methyl-2-oxo-2H-chromen-7-yloxymethyl)-benzoic acid

  • Molecular FormulaC18H14O5
  • Average mass310.301 Da
  • Monoisotopic mass310.084137 Da
  • ChemSpider ID747209

More details:

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

4-(4-Methyl-2-oxo-2H-chromen-7-yloxymethyl)-benzoic acid
4-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]- [ACD/Index Name]
314741-98-5 [RN]
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
4-{[(4-METHYL-2-OXOCHROMEN-7-YL)OXY]METHYL}BENZOIC ACID
AC1LH0OG
AC1Q2HF2
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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: 551.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 205.5±23.6 °C
    Index of Refraction: 1.629
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 22.96
    ACD/KOC (pH 5.5): 134.89
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.92
    Polar Surface Area: 73 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 232.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.76E-008 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):  100.2
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6035
   Biowin2 (Non-Linear Model)     :   0.8422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5135
   Biowin6 (MITI Non-Linear Model):   0.2388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2535
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 10.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.0242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.659 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8639 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.91
      Log Koc:  1.944 

 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: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+007  hours   (7.396E+005 days)
    Half-Life from Model Lake : 1.937E+008  hours   (8.069E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0115          0.767        1000       
   Water     19.5            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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