ChemSpider 2D Image | 5,6,7,8-Tetrahydro-γ-oxo-2-naphthalenebutanoic acid | C14H16O3

5,6,7,8-Tetrahydro-γ-oxo-2-naphthalenebutanoic acid

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID63111

More details:

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

212-319-4 [EINECS]
2-Naphthalenebutanoic acid, 5,6,7,8-tetrahydro-γ-oxo- [ACD/Index Name]
4-(1,2,3,4-Tetrahydronaphthalen-6-yl)-4-oxobutanoic acid
4-Oxo-4-(5,6,7,8-tetrahydro-2-naphthalenyl)butanoic acid [ACD/IUPAC Name]
4-Oxo-4-(5,6,7,8-tetrahydro-2-naphthalinyl)butansäure [German] [ACD/IUPAC Name]
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
5,6,7,8-Tetrahydro-γ-oxo-2-naphthalenebutanoic acid
785-17-1 [RN]
Acide 4-oxo-4-(5,6,7,8-tétrahydro-2-naphtalényl)butanoïque [French] [ACD/IUPAC Name]
MFCD06655207 [MDL number]

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

NCIOpen2_006110 [DBID]
NSC5254 [DBID]
NSC97637 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 248.7±25.2 °C
    Index of Refraction: 1.568
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 15.81
    ACD/KOC (pH 5.5): 132.96
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.09
    Polar Surface Area: 54 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 195.4±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) =  2.83
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  374.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
        Subcooled liquid VP: 3.38E-005 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):  279.4
           log Kow used: 2.83 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  209.59 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.93E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.888E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.83  (KowWin est)
      Log Kaw used:  -7.794  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.624
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7165
       Biowin2 (Non-Linear Model)     :   0.4751
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0280  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8760  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5163
       Biowin6 (MITI Non-Linear Model):   0.4203
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0177
     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):  0.00451 Pa (3.38E-005 mm Hg)
      Log Koa (Koawin est  ): 10.624
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000666 
           Octanol/air (Koa) model:  0.0103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0235 
           Mackay model           :  0.0506 
           Octanol/air (Koa) model:  0.452 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 212.2598 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.605 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
          Half-Life =     0.140 Days (at 7E11 mol/cm3)
          Half-Life =      3.353 Hrs
       Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  56.08
          Log Koc:  1.749 
     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: 2.83 (estimated)
     Volatilization from Water:
        Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.271E+006  hours   (9.461E+004 days)
        Half-Life from Model Lake : 2.477E+007  hours   (1.032E+006 days)
     Removal In Wastewater Treatment:
        Total removal:               4.48  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.37  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       0.00665         0.889        1000       
       Water     17.9            360          1000       
       Soil      81.8            720          1000       
       Sediment  0.219           3.24e+003    0          
         Persistence Time: 733 hr

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