ChemSpider 2D Image | Barakol | C13H12O4

Barakol

  • Molecular FormulaC13H12O4
  • Average mass232.232 Da
  • Monoisotopic mass232.073563 Da
  • ChemSpider ID2338470

More details:






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

2,5-Dimethyl-3aH-pyrano[2,3,4-de]chromen-3a,8-diol [German] [ACD/IUPAC Name]
2,5-Dimethyl-3aH-pyrano[2,3,4-de]chromene-3a,8-diol [ACD/IUPAC Name]
2,5-Diméthyl-3aH-pyrano[2,3,4-de]chromène-3a,8-diol [French] [ACD/IUPAC Name]
3aH-Pyrano[2,3,4-de]-1-benzopyran-3a,8-diol, 2,5-dimethyl- [ACD/Index Name]
Barakol
2,5-Dimethyl-3aH-pyrano(2,3,4-de)-1-benzopyran-3a,8-diol
24506-68-1 [RN]
3aH-Pyrano(2,3,4-de)-1-benzopyran-3a,8-diol, 2,5-dimethyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 477.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.6±28.7 °C
Index of Refraction: 1.674
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.14
ACD/KOC (pH 5.5): 254.79
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.27
ACD/KOC (pH 7.4): 240.95
Polar Surface Area: 59 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 162.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  1.447e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3534
   Biowin2 (Non-Linear Model)     :   0.0924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3794
   Biowin6 (MITI Non-Linear Model):   0.1494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0063
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.4220 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.232 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    73.937500 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     22.319 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.43
      Log Koc:  1.438 

 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 = 0.563 (BCF = 3.657)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.957E+009  hours   (2.065E+008 days)
    Half-Life from Model Lake : 5.408E+010  hours   (2.253E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.31e-006       0.235        1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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