ChemSpider 2D Image | MFCD00187369 | C22H26O2

MFCD00187369

  • Molecular FormulaC22H26O2
  • Average mass322.441 Da
  • Monoisotopic mass322.193268 Da
  • ChemSpider ID3631444

More details:

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

13-Hydroxytricyclo[14.2.2.26,9]docosa-1(18),6,8,16,19,21-hexaen-12-on [German] [ACD/IUPAC Name]
13-Hydroxytricyclo[14.2.2.26,9]docosa-1(18),6,8,16,19,21-hexaen-12-one [ACD/IUPAC Name]
13-Hydroxytricyclo[14.2.2.26,9]docosa-1(18),6,8,16,19,21-hexaén-12-one [French] [ACD/IUPAC Name]
MFCD00187369
Tricyclo[14.2.2.26,9]docosa-6,8,16,18,19,21-hexaen-12-one, 13-hydroxy- [ACD/Index Name]
13-HO-TRICYCLO(14.2.2.2(6,9))DOCOSA-1(19),6(22),7,9(21),16(20),17-HEXAEN-12-ONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 223.5±22.7 °C
Index of Refraction: 1.557
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4147.02
ACD/KOC (pH 5.5): 13525.98
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4147.01
ACD/KOC (pH 7.4): 13525.94
Polar Surface Area: 37 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 301.5±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.01718
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.928E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9783
   Biowin2 (Non-Linear Model)     :   0.8027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0340
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1142
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 11.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  0.0536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4666 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.2E+004
      Log Koc:  4.079 

 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 = 3.918 (BCF = 8285)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9389  hours   (391.2 days)
    Half-Life from Model Lake : 1.026E+005  hours   (4274 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.0962          7.67         1000       
   Water     3.86            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  56.8            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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