ChemSpider 2D Image | 2-Acetonaphthanone | C12H10O

2-Acetonaphthanone

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID6855

More details:






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

2-Acetonaphthanone
1-(2-naphthyl)ethan-1-one
1-(2-Naphthyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Naphthyl)ethanone [ACD/IUPAC Name]
1-(2-Naphtyl)éthanone [French] [ACD/IUPAC Name]
1-(Naphthalen-2-yl)ethanon
202-216-2 [EINECS]
2'-Acetonaphthone
2-Acetonaphthone
2-Acetylnaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21D49LOP2T [DBID]
2723 [DBID]
UNII-21D49LOP2T [DBID]
134775_ALDRICH [DBID]
68000_FLUKA [DBID]
AC-907/25014303 [DBID]
AI3-00642 [DBID]
AI3-11066 [DBID]
BRN 0774965 [DBID]
CCRIS 6558 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 303.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 129.5±14.2 °C
Index of Refraction: 1.615
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.17
ACD/KOC (pH 5.5): 1072.34
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.17
ACD/KOC (pH 7.4): 1072.34
Polar Surface Area: 17 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 155.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000906  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  302 deg C
    VP  (exp database):  6.11E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00124 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  226.1
       log Kow used: 2.85 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  272 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.31 mg/L
    Wat Sol (Exper. database match) =  272.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-007  atm-m3/mole
   Group Method:   7.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.974E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.5346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3814
   Biowin6 (MITI Non-Linear Model):   0.3331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3034
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 7.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  4.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7924 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513
      Log Koc:  2.710 

 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 = 0.654 (BCF = 4.51)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1012  hours   (42.15 days)
    Half-Life from Model Lake : 1.115E+004  hours   (464.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            13           1000       
   Water     25.1            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 474 hr




                    

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