ChemSpider 2D Image | 7'-Hydroxy-8'-methyl-2H,2'H-3,4'-bichromene-2,2'-dione | C19H12O5

7'-Hydroxy-8'-methyl-2H,2'H-3,4'-bichromene-2,2'-dione

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID4614253

More details:

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 7'-hydroxy-8'-methyl- [ACD/Index Name]
7'-Hydroxy-8'-methyl-2H,2'H-3,4'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
7'-Hydroxy-8'-methyl-2H,2'H-3,4'-bichromene-2,2'-dione [ACD/IUPAC Name]
7'-Hydroxy-8'-méthyl-2H,2'H-3,4'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
3-(7-hydroxy-8-methyl-2-oxochromen-4-yl)chromen-2-one
7'-Hydroxy-8'-methyl-[3,4']bichromenyl-2,2'-dione
7-hydroxy-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one
855774-39-9 [RN]

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

ZINC02108983 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 586.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 220.1±23.6 °C
    Index of Refraction: 1.698
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 452.24
    ACD/KOC (pH 5.5): 2766.58
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 365.93
    ACD/KOC (pH 7.4): 2238.60
    Polar Surface Area: 73 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 218.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-010 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):  127.1
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1139
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6141
   Biowin6 (MITI Non-Linear Model):   0.4365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1691
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  38.5 
   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 =  73.6298 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.743 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    :  1.388E+004
      Log Koc:  4.143 

 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 = 1.505 (BCF = 31.99)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.273E+009  hours   (3.864E+008 days)
    Half-Life from Model Lake : 1.012E+011  hours   (4.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00631         0.221        1000       
   Water     19.6            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.253           3.24e+003    0          
     Persistence Time: 648 hr

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