ChemSpider 2D Image | 6-Hydroxy-9-(4-methoxy-2-methylphenyl)-3H-xanthen-3-one | C21H16O4

6-Hydroxy-9-(4-methoxy-2-methylphenyl)-3H-xanthen-3-one

  • Molecular FormulaC21H16O4
  • Average mass332.349 Da
  • Monoisotopic mass332.104858 Da
  • ChemSpider ID13115311

More details:

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

3H-Xanthen-3-one, 6-hydroxy-9-(4-methoxy-2-methylphenyl)- [ACD/Index Name]
643755-84-4 [RN]
6-Hydroxy-9-(4-methoxy-2-methylphenyl)-3H-xanthen-3-on [German] [ACD/IUPAC Name]
6-Hydroxy-9-(4-methoxy-2-methylphenyl)-3H-xanthen-3-one [ACD/IUPAC Name]
6-Hydroxy-9-(4-méthoxy-2-méthylphényl)-3H-xanthén-3-one [French] [ACD/IUPAC Name]
9-[1-(2-Methyl-4-methoxyphenyl)]-6-hydroxy-3H-xanthen-3-one
MFCD30471512
Untitled Document

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 596.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 218.5±23.6 °C
    Index of Refraction: 1.689
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1839.19
    ACD/KOC (pH 5.5): 7557.77
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1812.44
    ACD/KOC (pH 7.4): 7447.83
    Polar Surface Area: 56 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 244.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 9.88E-009 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):  43.42
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0304
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4055
   Biowin6 (MITI Non-Linear Model):   0.1225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3635
 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-006 Pa (9.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.7630 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.235 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.188E+004
      Log Koc:  4.504 

 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 = 1.861 (BCF = 72.6)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.77E+010  hours   (2.404E+009 days)
    Half-Life from Model Lake : 6.294E+011  hours   (2.623E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.68e-005       0.0448       1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.581           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement