ChemSpider 2D Image | Anofinic acid | C12H12O3

Anofinic acid

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID4477586

More details:






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

2,2-Dimethyl-2H-1-benzopyran-6-carboxylic acid
2,2-Dimethyl-2H-chromen-6-carbonsäure [German] [ACD/IUPAC Name]
2,2-Dimethyl-2H-chromene-6-carboxylic acid [ACD/IUPAC Name]
2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl- [ACD/Index Name]
34818-56-9 [RN]
Acide 2,2-diméthyl-2H-chromène-6-carboxylique [French] [ACD/IUPAC Name]
Anofinic acid
[34818-56-9] [RN]
1-Hydroxy-3',3'-dimethylchromene
2,2-Dimethyl-6-chromenecarboxylic acid
More...

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

AIDS354057 [DBID]
AIDS-354057 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure and DOI: 10.1248/bpb.31.538] , [Structure found on ChemSpider, confirmed from name-to-structure]
      Piper aduncum (Piperaceae) Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure and DOI: 10.1248/bpb.31.538] , [Structure found on ChemSpider, confirmed from name-to-structure]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 352.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 137.8±21.4 °C
Index of Refraction: 1.565
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 24.45
ACD/KOC (pH 5.5): 166.60
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.75
Polar Surface Area: 47 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 171.5±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  39.66
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.28 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 :   3.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7752
   Biowin2 (Non-Linear Model)     :   0.9550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7822
   Biowin6 (MITI Non-Linear Model):   0.7778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3530
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 10.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.00689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3578 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.99
      Log Koc:  1.939 

 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: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.771E+005  hours   (1.154E+004 days)
    Half-Life from Model Lake : 3.023E+006  hours   (1.259E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0191          3.02         1000       
   Water     12.5            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.995           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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