ChemSpider 2D Image | MFCD02081881 | C16H14O6

MFCD02081881

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID4505838

More details:






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

308292-37-7 [RN]
3-HYDROXY-7,8,9-TRIMETHOXY-6H-BENZO(C)CHROMEN-6-ONE
3-Hydroxy-7,8,9-trimethoxy-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-7,8,9-trimethoxy-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Hydroxy-7,8,9-triméthoxy-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3-hydroxy-7,8,9-trimethoxy- [ACD/Index Name]
MFCD02081881
3-hydroxy-7,8,9-trimethoxybenzo[c]chromen-6-one
3-Hydroxy-7,8,9-trimethoxy-benzo[c]chromen-6-one
5-hydroxy-11,12,13-trimethoxy-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one
More...

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

BIM-0047259.P001 [DBID]
CBMicro_047233 [DBID]
EU-0040443 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 205.1±23.6 °C
Index of Refraction: 1.608
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.36
ACD/KOC (pH 5.5): 817.88
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 72.83
ACD/KOC (pH 7.4): 723.24
Polar Surface Area: 74 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 224.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  474.7
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -11.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2894
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8406
   Biowin6 (MITI Non-Linear Model):   0.7757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0023
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 12.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6288 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4619
      Log Koc:  3.665 

 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 = 0.084 (BCF = 1.213)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+010  hours   (4.4E+008 days)
    Half-Life from Model Lake : 1.152E+011  hours   (4.8E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.82e-005       1.27         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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