ChemSpider 2D Image | 6-Acetyl-2-naphthol | C12H10O2

6-Acetyl-2-naphthol

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID74568

More details:

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

1-(6-hydroxy-2-naphthalenyl)ethanone
1-(6-Hydroxy-2-naphthyl)ethanon [German] [ACD/IUPAC Name]
1-(6-Hydroxy-2-naphthyl)ethanone [ACD/IUPAC Name]
1-(6-Hydroxy-2-naphtyl)éthanone [French] [ACD/IUPAC Name]
10441-41-5 [RN]
233-923-4 [EINECS]
6-Acetyl-2-naphthol
Ethanone, 1-(6-hydroxy-2-naphthalenyl)- [ACD/Index Name]
[10441-41-5] [RN]
1-(6-hydroxy-2-naphthyl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC139891 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 370.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 158.0±13.0 °C
    Index of Refraction: 1.650
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.54
    ACD/KOC (pH 5.5): 747.02
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.51
    ACD/KOC (pH 7.4): 715.83
    Polar Surface Area: 37 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 153.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 7.2E-005 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):  1849
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4798.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-011  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.6943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3898
   Biowin6 (MITI Non-Linear Model):   0.3126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1272
 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):  0.0096 Pa (7.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1707 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  830.9
      Log Koc:  2.920 

 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 = 0.284 (BCF = 1.925)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.591E+006  hours   (3.579E+005 days)
    Half-Life from Model Lake : 9.372E+007  hours   (3.905E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00172         5.56         1000       
   Water     19.5            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 743 hr

    Click to predict properties on the Chemicalize site


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