ChemSpider 2D Image | 5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)pentanoic acid | C16H16O5

5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)pentanoic acid

  • Molecular FormulaC16H16O5
  • Average mass288.295 Da
  • Monoisotopic mass288.099762 Da
  • ChemSpider ID8883813

More details:

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

2-Naphthalenepentanoic acid, 1,4-dihydro-8-hydroxy-3-methyl-1,4-dioxo- [ACD/Index Name]
5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)pentanoic acid [ACD/IUPAC Name]
5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalinyl)pentansäure [German] [ACD/IUPAC Name]
5-(8-hydroxy-3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)pentanoic acid
Acide 5-(8-hydroxy-3-méthyl-1,4-dioxo-1,4-dihydro-2-naphtalényl)pentanoïque [French] [ACD/IUPAC Name]
330451-59-7 [RN]
5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-pentanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 293.7±26.6 °C
Index of Refraction: 1.595
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 79.84
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 218.7±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  80.18
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  821.05 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 :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.996E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8125
   Biowin2 (Non-Linear Model)     :   0.3919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5580
   Biowin6 (MITI Non-Linear Model):   0.3990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  3.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9131 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.022 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.4
      Log Koc:  1.657 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.037E+010  hours   (3.766E+009 days)
    Half-Life from Model Lake : 9.859E+011  hours   (4.108E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.77e-005       2.54         1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.26            3.24e+003    0          
     Persistence Time: 791 hr

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