ChemSpider 2D Image | 6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid | C17H18O5

6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID9027173

More details:

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

2-Naphthalenehexanoic acid, 1,4-dihydro-8-hydroxy-3-methyl-1,4-dioxo- [ACD/Index Name]
6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid [ACD/IUPAC Name]
6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalinyl)hexansäure [German] [ACD/IUPAC Name]
6-(8-hydroxy-3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
Acide 6-(8-hydroxy-3-méthyl-1,4-dioxo-1,4-dihydro-2-naphtalényl)hexanoïque [French] [ACD/IUPAC Name]
330451-61-1 [RN]
6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-hexanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 297.0±26.6 °C
Index of Refraction: 1.586
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 19.39
ACD/KOC (pH 5.5): 167.42
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 235.2±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-011  (Modified Grain method)
    Subcooled liquid VP: 6.21E-009 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):  25.3
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.3455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9071  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5657
   Biowin6 (MITI Non-Linear Model):   0.4049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0839
 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):  8.28E-007 Pa (6.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  7.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3262 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.73
      Log Koc:  1.923 

 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: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.973E+010  hours   (2.905E+009 days)
    Half-Life from Model Lake : 7.607E+011  hours   (3.169E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       4.85e-005       2.51         1000       
   Water     15.3            360          1000       
   Soil      81.2            720          1000       
   Sediment  3.51            3.24e+003    0          
     Persistence Time: 809 hr

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