ChemSpider 2D Image | 1(2H)-Naphthalenone | C10H8O

1(2H)-Naphthalenone

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID10695627

More details:

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

1(2H)-Naphtalénone [French] [ACD/IUPAC Name]
1(2H)-Naphthalenone [ACD/Index Name] [ACD/IUPAC Name]
1(2H)-Naphthalinon [German] [ACD/IUPAC Name]
2H-naphthalen-1-one
68432-16-6 [RN]
Naphthalen-1(2H)-one
1(2H)-NAPHTHALENONE 2-[(2 3-DIHYDRO-2-THIOXO-1H-IMIDAZOL-4-YL)METHYL]-3 4-DIHYDRO-
57392-28-6 [RN]
MFCD24688095
NAPHTHALENONE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 270.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 113.2±16.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 42.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.02
    ACD/KOC (pH 5.5): 488.14
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.02
    ACD/KOC (pH 7.4): 488.14
    Polar Surface Area: 17 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 126.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Modified Grain method)
    Subcooled liquid VP: 0.0191 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):  739.4
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.55 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 :   2.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.156E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6857
   Biowin2 (Non-Linear Model)     :   0.6244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4659
   Biowin6 (MITI Non-Linear Model):   0.4928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2046
 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):  2.55 Pa (0.0191 mm Hg)
  Log Koa (Koawin est  ): 6.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  5.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-005 
       Mackay model           :  9.42E-005 
       Octanol/air (Koa) model:  4.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7716 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.184 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 6.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.7
      Log Koc:  2.235 

 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 = 0.296 (BCF = 1.978)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      269.5  hours   (11.23 days)
    Half-Life from Model Lake :       3041  hours   (126.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.38         1000       
   Water     28.3            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 434 hr

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