ChemSpider 2D Image | 1(4H)-Naphthalenone | C10H8O

1(4H)-Naphthalenone

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID2035183

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

1(4H)-Naphtalénone [French] [ACD/IUPAC Name]
1(4H)-Naphthalenone [ACD/Index Name] [ACD/IUPAC Name]
1(4H)-Naphthalinon [German] [ACD/IUPAC Name]
naphthalen-1(4H)-one
1(4H)-Naphthalenone (en)
1-[4H]-NAPHTHALENONE 5-HYDROXY-4-IMINO-8-(PHENYLAMINO)- SULFONATED
19369-49-4 [RN]
4H-naphthalen-1-one
AC1MBOXB
AGN-PC-0KKJSY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04292977 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 272.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 114.8±20.3 °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: 2.16
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.61
    ACD/KOC (pH 5.5): 393.44
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.61
    ACD/KOC (pH 7.4): 393.44
    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) =  2.70

 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):  396.4
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.97 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 :   2.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.886E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -3.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7404
   Biowin2 (Non-Linear Model)     :   0.7475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3905
   Biowin6 (MITI Non-Linear Model):   0.4037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2064
 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  ): 6.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-005 
       Mackay model           :  9.42E-005 
       Octanol/air (Koa) model:  8.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6307 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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 = 0.540 (BCF = 3.469)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      237.9  hours   (9.913 days)
    Half-Life from Model Lake :       2696  hours   (112.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           9.42         1000       
   Water     26.2            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.255           3.24e+003    0          
     Persistence Time: 453 hr

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