ChemSpider 2D Image | MFCD00708188 | C18H24O3

MFCD00708188

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID285751

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-3,3,6,6,9-pentamethyl- [ACD/Index Name]
3,3,6,6,9-pentamethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
3,3,6,6,9-Pentamethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
3,3,6,6,9-Pentamethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
3,3,6,6,9-Pentaméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
3,3,6,6,9-Pentamethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
MFCD00708188
19225-63-9 [RN]
3,3,6,6,9-pentamethyl-2,3,4,5,6,7-hexahydroxanthene-1,8-dione
3,3,6,6,9-pentamethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

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

BAS 00562349 [DBID]
BIM-0016871.P001 [DBID]
CBMicro_016793 [DBID]
NSC280821 [DBID]
ZINC00139153 [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: 417.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 183.0±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.11
ACD/KOC (pH 5.5): 1190.78
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.11
ACD/KOC (pH 7.4): 1190.78
Polar Surface Area: 43 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 256.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.27E-005 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):  8.515
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7594 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3654
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9430  (months      )
   Biowin4 (Primary Survey Model) :   2.9433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6754
 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):  0.00436 Pa (3.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000688 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8260 E-12 cm3/molecule-sec
      Half-Life =     2.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1442
      Log Koc:  3.159 

 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 = 1.369 (BCF = 23.39)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.304E+005  hours   (1.793E+004 days)
    Half-Life from Model Lake : 4.696E+006  hours   (1.957E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0111          53.2         1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.54            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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