ChemSpider 2D Image | 8-Methoxy-2H-chromene-3-carboxylic acid | C11H10O4

8-Methoxy-2H-chromene-3-carboxylic acid

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID2044569

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 8-methoxy- [ACD/Index Name]
57543-59-6 [RN]
8-Methoxy-2H-1-benzopyran-3-carboxylic acid
8-Methoxy-2H-chromen-3-carbonsäure [German] [ACD/IUPAC Name]
8-Methoxy-2H-chromene-3-carboxylic acid [ACD/IUPAC Name]
Acide 8-méthoxy-2H-chromène-3-carboxylique [French] [ACD/IUPAC Name]
[57543-59-6] [RN]
8-METHOXY-2H-CHROMENE-3-CARBOXYLICACID
methoxychromenecarboxylicacid

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

BAS 12710113 [DBID]
MFCD00202018 [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: 364.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 145.8±21.4 °C
    Index of Refraction: 1.592
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.21
    ACD/LogD (pH 7.4): -1.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 154.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  1398
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-011  atm-m3/mole
   Group Method:   1.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9859
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9919  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7213
   Biowin6 (MITI Non-Linear Model):   0.7306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8195
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 11.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9500 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.6
      Log Koc:  1.425 

 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: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.645E+005  hours   (1.935E+004 days)
    Half-Life from Model Lake : 5.067E+006  hours   (2.111E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0279          1.41         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0987          3.24e+003    0          
     Persistence Time: 647 hr

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