ChemSpider 2D Image | 1-Hydroxy-10,12-dimethoxy-8-vinyl-6H-dibenzo[c,h]chromen-6-one | C21H16O5

1-Hydroxy-10,12-dimethoxy-8-vinyl-6H-dibenzo[c,h]chromen-6-one

  • Molecular FormulaC21H16O5
  • Average mass348.349 Da
  • Monoisotopic mass348.099762 Da
  • ChemSpider ID117670

More details:






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

1-Hydroxy-10,12-dimethoxy-8-vinyl-6H-dibenzo[c,h]chromen-6-on [German] [ACD/IUPAC Name]
1-Hydroxy-10,12-dimethoxy-8-vinyl-6H-dibenzo[c,h]chromen-6-one [ACD/IUPAC Name]
1-Hydroxy-10,12-diméthoxy-8-vinyl-6H-dibenzo[c,h]chromén-6-one [French] [ACD/IUPAC Name]
6H-Benzo(d)naphtho(1,2-b)pyran-6-one, 8-ethenyl-1-hydroxy-10,12-dimethoxy-
6H-Benzo[d]naphtho[1,2-b]pyran-6-one, 8-ethenyl-1-hydroxy-10,12-dimethoxy- [ACD/Index Name]
1-Hydroxy-10,12-dimethoxy-8-vinyl-6H-benzo(d)naphthol(1,2b)pyran-6-one
80155-95-9 [RN]
84444-90-6 [RN]
8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
Defucogilvocarcin V
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 226.7±25.0 °C
Index of Refraction: 1.691
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2326.02
ACD/KOC (pH 5.5): 8939.61
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2187.65
ACD/KOC (pH 7.4): 8407.81
Polar Surface Area: 65 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 260.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  1.181
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1355
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5429
   Biowin6 (MITI Non-Linear Model):   0.2487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4924
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  414 
   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 = 234.1870 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  5.236E+004
      Log Koc:  4.719 

 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 = 2.185 (BCF = 153.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+010  hours   (5.58E+008 days)
    Half-Life from Model Lake : 1.461E+011  hours   (6.087E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00366         1.01         1000       
   Water     11.8            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement