ChemSpider 2D Image | MFCD00045330 | C19H12O6

MFCD00045330

  • Molecular FormulaC19H12O6
  • Average mass336.295 Da
  • Monoisotopic mass336.063385 Da
  • ChemSpider ID65562

More details:






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

2,6,7-Trihydroxy-9-(2-hydroxyphenyl)-3H-xanthen-3-on [German] [ACD/IUPAC Name]
2,6,7-Trihydroxy-9-(2-hydroxyphenyl)-3H-xanthen-3-one [ACD/IUPAC Name]
2,6,7-Trihydroxy-9-(2-hydroxyphényl)-3H-xanthén-3-one [French] [ACD/IUPAC Name]
3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)- [ACD/Index Name]
MFCD00045330
2,6,7-trihydroxy-9-(2-hydroxyphenyl)fluorone
2,6,7-trihydroxy-9-(2-hydroxyphenyl)xanthen-3-one
3569-82-2 [RN]
3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-, (15α)-
9037-65-4 [RN]
More...

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

AIDS014276 [DBID]
AIDS-014276 [DBID]
CBDivE_010284 [DBID]
NSC 9037 [DBID]
NSC9037 [DBID]
ZINC03865067 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 258.2±25.0 °C
Index of Refraction: 1.828
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.33
ACD/KOC (pH 5.5): 696.07
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 23.08
ACD/KOC (pH 7.4): 242.20
Polar Surface Area: 107 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 105.7±5.0 dyne/cm
Molar Volume: 197.5±5.0 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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  5333
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.647E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -18.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2323
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4401
   Biowin6 (MITI Non-Linear Model):   0.1444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2775
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  1.12E+007 
   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 = 298.4821 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.801 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.375000 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 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    :  3703
      Log Koc:  3.569 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+017  hours   (1.177E+016 days)
    Half-Life from Model Lake : 3.082E+018  hours   (1.284E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.39e-008       0.0447       1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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