ChemSpider 2D Image | 1-Mesityl-2-(5,6,7,8-tetrahydro-1-naphthalenyloxy)-1-propanone | C22H26O2

1-Mesityl-2-(5,6,7,8-tetrahydro-1-naphthalenyloxy)-1-propanone

  • Molecular FormulaC22H26O2
  • Average mass322.441 Da
  • Monoisotopic mass322.193268 Da
  • ChemSpider ID2573295

More details:

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

1-Mésityl-2-(5,6,7,8-tétrahydro-1-naphtalényloxy)-1-propanone [French] [ACD/IUPAC Name]
1-Mesityl-2-(5,6,7,8-tetrahydro-1-naphthalenyloxy)-1-propanone [ACD/IUPAC Name]
1-Mesityl-2-(5,6,7,8-tetrahydro-1-naphthalinyloxy)-1-propanon [German] [ACD/IUPAC Name]
1-Mesityl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propan-1-one
1-Propanone, 2-[(5,6,7,8-tetrahydro-1-naphthalenyl)oxy]-1-(2,4,6-trimethylphenyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 211.5±22.3 °C
Index of Refraction: 1.565
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 21994.65
ACD/KOC (pH 5.5): 44649.49
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 21994.65
ACD/KOC (pH 7.4): 44649.49
Polar Surface Area: 26 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 301.9±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):  416.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-006 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):  0.0678
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.825E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4175
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2309  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0601
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0653
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.000408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.0316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.9971 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.693 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9834
      Log Koc:  3.993 

 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 = 3.082 (BCF = 1207)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.35  hours   (3.056 days)
    Half-Life from Model Lake :      950.8  hours   (39.62 days)

 Removal In Wastewater Treatment:
    Total removal:              92.16  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.37  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00176         0.131        1000       
   Water     3.01            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

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