ChemSpider 2D Image | 7,7'-Dihydroxy-2H,2'H-3,4'-bichromene-2,2'-dione | C18H10O6

7,7'-Dihydroxy-2H,2'H-3,4'-bichromene-2,2'-dione

  • Molecular FormulaC18H10O6
  • Average mass322.268 Da
  • Monoisotopic mass322.047729 Da
  • ChemSpider ID4615804

More details:

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 7,7'-dihydroxy- [ACD/Index Name]
7,7'-Dihydroxy-2H,2'H-3,4'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
7,7'-Dihydroxy-2H,2'H-3,4'-bichromene-2,2'-dione [ACD/IUPAC Name]
7,7'-Dihydroxy-2H,2'H-3,4'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
7-hydroxy-3-(7-hydroxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
7-hydroxy-3-(7-hydroxy-2-oxochromen-4-yl)chromen-2-one
855774-37-7 [RN]
AC1NVCZN
AGN-PC-0LR7TV
AKOS016402842
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02159383 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 660.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 250.7±25.0 °C
    Index of Refraction: 1.745
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.62
    ACD/KOC (pH 5.5): 744.91
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 31.97
    ACD/KOC (pH 7.4): 328.00
    Polar Surface Area: 93 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 82.3±3.0 dyne/cm
    Molar Volume: 200.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-014  (Modified Grain method)
    Subcooled liquid VP: 8.65E-012 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):  933.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  659.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1741
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6310
   Biowin6 (MITI Non-Linear Model):   0.4673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6216
 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):  1.15E-009 Pa (8.65E-012 mm Hg)
  Log Koa (Koawin est  ): 17.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+003 
       Octanol/air (Koa) model:  3.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7594 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.332E+004
      Log Koc:  4.125 

 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 = 0.714 (BCF = 5.175)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.823E+013  hours   (4.093E+012 days)
    Half-Life from Model Lake : 1.072E+015  hours   (4.465E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.49e-005       0.217        1000       
   Water     24.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 691 hr

    Click to predict properties on the Chemicalize site


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