ChemSpider 2D Image | 9-(6-Hydroxy-2,6-dimethyl-heptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione | C22H32O4

9-(6-Hydroxy-2,6-dimethyl-heptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID2146153

More details:

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

1H-Xanthene-1,8(2H)-dione, 3,4,5,6,7,9-hexahydro-9-(6-hydroxy-2,6-dimethylheptyl)- [ACD/Index Name]
9-(6-Hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-(6-Hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-(6-Hydroxy-2,6-diméthylheptyl)-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
9-(6-Hydroxy-2,6-dimethyl-heptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
336179-78-3 [RN]
9-(6-hydroxy-2,6-dimethylheptyl)-2,3,4,5,6,7-hexahydroxanthene-1,8-dione
9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

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

A2089/0087873 [DBID]
BAS 01100980 [DBID]
ChemDiv1_017812 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 529.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±6.0 kJ/mol
    Flash Point: 180.3±23.6 °C
    Index of Refraction: 1.541
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.65
    ACD/KOC (pH 5.5): 1752.32
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.65
    ACD/KOC (pH 7.4): 1752.32
    Polar Surface Area: 64 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 318.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  1.794
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0583
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1368  (months      )
   Biowin4 (Primary Survey Model) :   3.1200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5204
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2484 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.97
      Log Koc:  1.863 

 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 = 2.893 (BCF = 781.3)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.053E+008  hours   (2.105E+007 days)
    Half-Life from Model Lake : 5.512E+009  hours   (2.297E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00518         0.705        1000       
   Water     8.38            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  12.2            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement