ChemSpider 2D Image | 9,12-Dihydroxy-5-methoxy-2,2,9-trimethyl-2,8,9,10-tetrahydro-11H-naphtho[2,3-h]chromen-11-one | C21H22O5

9,12-Dihydroxy-5-methoxy-2,2,9-trimethyl-2,8,9,10-tetrahydro-11H-naphtho[2,3-h]chromen-11-one

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID8423038

More details:

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

11H-Anthra[1,2-b]pyran-11-one, 2,8,9,10-tetrahydro-9,12-dihydroxy-5-methoxy-2,2,9-trimethyl- [ACD/Index Name]
9,12-Dihydroxy-5-methoxy-2,2,9-trimethyl-2,8,9,10-tetrahydro-11H-naphtho[2,3-h]chromen-11-on [German] [ACD/IUPAC Name]
9,12-Dihydroxy-5-methoxy-2,2,9-trimethyl-2,8,9,10-tetrahydro-11H-naphtho[2,3-h]chromen-11-one [ACD/IUPAC Name]
9,12-Dihydroxy-5-méthoxy-2,2,9-triméthyl-2,8,9,10-tétrahydro-11H-naphto[2,3-h]chromén-11-one [French] [ACD/IUPAC Name]
9,12-dihydroxy-5-methoxy-2,2,9-trimethyl-8,9,10,11-tetrahydro-2H-1-oxatetraphen-11-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486405/
vismione B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 210.5±23.6 °C
Index of Refraction: 1.637
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1536.84
ACD/KOC (pH 5.5): 6600.25
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 530.56
ACD/KOC (pH 7.4): 2278.59
Polar Surface Area: 76 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 274.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-013  (Modified Grain method)
    Subcooled liquid VP: 9.9E-011 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):  6.527
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.373E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -12.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6521
   Biowin2 (Non-Linear Model)     :   0.5148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8345  (months      )
   Biowin4 (Primary Survey Model) :   3.1327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3599
   Biowin6 (MITI Non-Linear Model):   0.0792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6855
 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):  1.32E-008 Pa (9.9E-011 mm Hg)
  Log Koa (Koawin est  ): 17.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  4.98E+004 
   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 = 265.1895 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.040 Min
   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    :  1030
      Log Koc:  3.013 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+011  hours   (7.087E+009 days)
    Half-Life from Model Lake : 1.856E+012  hours   (7.732E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000343        0.901        1000       
   Water     7.14            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement