ChemSpider 2D Image | Phantolide | C17H24O

Phantolide

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID42929

More details:






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

Phantolide
1-(1,1,2,3,3,6-Hexamethyl-2,3-dihydro-1H-inden-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(1,1,2,3,3,6-Hexamethyl-2,3-dihydro-1H-inden-5-yl)ethanone [ACD/IUPAC Name]
1-(1,1,2,3,3,6-Hexaméthyl-2,3-dihydro-1H-indén-5-yl)éthanone [French] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,1,2,3,3,6-hexamethyl-1H-inden-5-yl)ethanone
15323-35-0 [RN]
239-360-0 [EINECS]
3KM1212J0Y
5-Acetyl-1,1,2,3,3,6-hexamethylindan
5-acetyl-1,1,2,3,3,6-hexamethylindane
More...

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

BAS 00189762 [DBID]
NSC 16827 [DBID]
NSC16827 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 140.5±19.8 °C
Index of Refraction: 1.494
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6086.70
ACD/KOC (pH 5.5): 17801.31
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6086.70
ACD/KOC (pH 7.4): 17801.31
Polar Surface Area: 17 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 263.1±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000417  (Modified Grain method)
    Subcooled liquid VP: 0.00203 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):  0.7504
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2702
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2658
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8889
 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):  0.271 Pa (0.00203 mm Hg)
  Log Koa (Koawin est  ): 7.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  6.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0004 
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.000494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.4928 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.390500 E-17 cm3/molecule-sec
      Half-Life =     0.080 Days (at 7E11 mol/cm3)
      Half-Life =      1.911 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2911
      Log Koc:  3.464 

 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 = 3.384 (BCF = 2422)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.313  hours
    Half-Life from Model Lake :        200  hours   (8.331 days)

 Removal In Wastewater Treatment:
    Total removal:              85.44  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.85  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0196          0.665        1000       
   Water     5.35            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  30.8            1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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