ChemSpider 2D Image | 6-(3-Methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid | C17H18O4

6-(3-Methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid

  • Molecular FormulaC17H18O4
  • Average mass286.322 Da
  • Monoisotopic mass286.120514 Da
  • ChemSpider ID8883682

More details:

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

2-Naphthalenehexanoic acid, 1,4-dihydro-3-methyl-1,4-dioxo- [ACD/Index Name]
6-(3-Methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid [ACD/IUPAC Name]
6-(3-Methyl-1,4-dioxo-1,4-dihydro-2-naphthalinyl)hexansäure [German] [ACD/IUPAC Name]
6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
Acide 6-(3-méthyl-1,4-dioxo-1,4-dihydro-2-naphtalényl)hexanoïque [French] [ACD/IUPAC Name]
6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid
6-(3-Methyl-1,4-naphthoquinone-2-yl)hexanoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 484.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 260.7±25.2 °C
Index of Refraction: 1.564
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 105.04
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.68
Polar Surface Area: 71 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 236.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-007 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):  14.77
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6976
   Biowin2 (Non-Linear Model)     :   0.2108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8861  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5573
   Biowin6 (MITI Non-Linear Model):   0.4277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0923
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (Koawin est  ): 15.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  500 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1298 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.074 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.64
      Log Koc:  1.704 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.846E+009  hours   (3.686E+008 days)
    Half-Life from Model Lake :  9.65E+010  hours   (4.021E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.3e-006        2.85         1000       
   Water     15.7            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 796 hr

Click to predict properties on the Chemicalize site


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