ChemSpider 2D Image | 4,5',8'-Trihydroxy-5-methyl-2H,2'H-3,7'-bichromene-2,2'-dione | C19H12O7

4,5',8'-Trihydroxy-5-methyl-2H,2'H-3,7'-bichromene-2,2'-dione

  • Molecular FormulaC19H12O7
  • Average mass352.294 Da
  • Monoisotopic mass352.058289 Da
  • ChemSpider ID20120000

More details:

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

(3,7'-Bi-2H-1-benzopyran)-2,2'-dione, 4,5',8'-trihydroxy-5-methyl-
[3,7'-Bi-2H-1-benzopyran]-2,2'-dione, 4,5',8'-trihydroxy-5-methyl- [ACD/Index Name]
4,5',8'-Trihydroxy-5-methyl-2H,2'H-3,7'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
4,5',8'-Trihydroxy-5-methyl-2H,2'H-3,7'-bichromene-2,2'-dione [ACD/IUPAC Name]
4,5',8'-Trihydroxy-5-méthyl-2H,2'H-3,7'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
[3,7'-Bi-2H-1-benzopyran]-2,2'-dione,4,5',8'-trihydroxy-5-methyl-
125124-67-6 [RN]
4,5',8'-Trihydroxy-5-methyl-2H,2'H-[3,7'-bichromene]-2,2'-dione
5,8-dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 687.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 256.1±25.0 °C
Index of Refraction: 1.753
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 31.03
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 87.7±3.0 dyne/cm
Molar Volume: 215.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-017  (Modified Grain method)
    Subcooled liquid VP: 2.35E-014 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):  1199
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -19.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3732
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8989  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7278
   Biowin6 (MITI Non-Linear Model):   0.5183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5735
 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):  3.13E-012 Pa (2.35E-014 mm Hg)
  Log Koa (Koawin est  ): 20.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+005 
       Octanol/air (Koa) model:  1.36E+008 
   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 =  76.1867 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   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    :  1172
      Log Koc:  3.069 

 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 = 0.453 (BCF = 2.841)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.906E+017  hours   (3.294E+016 days)
    Half-Life from Model Lake : 8.625E+018  hours   (3.594E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.09e-006       0.776        1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr

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