ChemSpider 2D Image | Acetylcedrene | C17H26O

Acetylcedrene

  • Molecular FormulaC17H26O
  • Average mass246.388 Da
  • Monoisotopic mass246.198364 Da
  • ChemSpider ID17215577
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-(Cedr-8-en-9-yl)ethanon [German] [ACD/IUPAC Name]
1-(Cedr-8-en-9-yl)ethanone [ACD/IUPAC Name]
1-(Cédr-8-én-9-yl)éthanone [French] [ACD/IUPAC Name]
1-cedr-8-en-9-ylethanone
251-020-3 [EINECS]
32388-55-9 [RN]
9-Acetyl-8-cedrene
Acetyl cedrene
Acetylcedrene
Cedarwood, acetylated
More...

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

X6I62755AK [DBID]
UNII:X6I62755AK [DBID]
UNII-X6I62755AK [DBID]
W522805_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 340.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 142.8±14.2 °C
Index of Refraction: 1.517
Molar Refractivity: 74.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3513.24
ACD/KOC (pH 5.5): 12011.92
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3513.24
ACD/KOC (pH 7.4): 12011.92
Polar Surface Area: 17 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 245.1±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000573  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  1.278
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22492 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 :   1.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -2.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2692
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2079  (months      )
   Biowin4 (Primary Survey Model) :   3.1631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3504
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9838
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 7.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  4.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.000342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.8372 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   239.557495 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.889 Min
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3050
      Log Koc:  3.484 

 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 = 3.166 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.854  hours
    Half-Life from Model Lake :      217.3  hours   (9.054 days)

 Removal In Wastewater Treatment:
    Total removal:              78.81  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.94  percent
    Total to Air:                1.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00368         0.109        1000       
   Water     6.71            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  21.4            1.3e+004     0          
     Persistence Time: 1.92e+003 hr




                    

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