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Search term: 107208-69-5 (Found by approved synonym)
ChemSpider 2D Image | 1-(6-Isopropyl-2-naphthyl)ethanone | C15H16O

1-(6-Isopropyl-2-naphthyl)ethanone

  • Molecular FormulaC15H16O
  • Average mass212.287 Da
  • Monoisotopic mass212.120117 Da
  • ChemSpider ID14615636

More details:

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

1-(6-Isopropyl-2-naphthyl)ethanon [German] [ACD/IUPAC Name]
1-(6-Isopropyl-2-naphthyl)ethanone [ACD/IUPAC Name]
1-(6-Isopropyl-2-naphtyl)éthanone [French] [ACD/IUPAC Name]
1-(6-Isopropylnaphthalen-2-yl)ethanone
107208-69-5 [RN]
Ethanone, 1-[6-(1-methylethyl)-2-naphthalenyl]- [ACD/Index Name]
1-[6-(Propan-2-yl)naphthalen-2-yl]ethan-1-one
6-Acetyl-2-isopropylnaphthalene
Ethanone,1-[6-(1-methylethyl)-2-naphthalenyl]-
MFCD03427552

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 335.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 143.3±14.2 °C
    Index of Refraction: 1.580
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1190.61
    ACD/KOC (pH 5.5): 5536.48
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1190.61
    ACD/KOC (pH 7.4): 5536.48
    Polar Surface Area: 17 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 205.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000383 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):  7.952
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-006  atm-m3/mole
   Group Method:   1.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -4.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.5295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.1508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4485
 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):  0.0511 Pa (0.000383 mm Hg)
  Log Koa (Koawin est  ): 8.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-005 
       Octanol/air (Koa) model:  6.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  0.00525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9997 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2534
      Log Koc:  3.404 

 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 = 1.775 (BCF = 59.61)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      494.6  hours   (20.61 days)
    Half-Life from Model Lake :       5518  hours   (229.9 days)

 Removal In Wastewater Treatment:
    Total removal:              45.84  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.35  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           10.3         1000       
   Water     15.9            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  7.71            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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