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Search term: ZJZHIDLIMJMPHS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4,4-Dimethyl-1-oxo-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid | C13H14O3

4,4-Dimethyl-1-oxo-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID122880

More details:

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

2-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-4,4-dimethyl-1-oxo- [ACD/Index Name]
4,4-Dimethyl-1-oxo-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
4,4-Dimethyl-1-oxo-1,2,3,4-tetrahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
Acide 4,4-diméthyl-1-oxo-1,2,3,4-tétrahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
1,2-Ddona
1,2-dihydro-4,4-dimethyl-1-oxo-2-naphthalenecarboxylic acid
88296-21-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.1±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 206.3±24.1 °C
Index of Refraction: 1.552
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 183.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-006  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  475
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1848.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -8.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5392
   Biowin2 (Non-Linear Model)     :   0.1647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.3140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3247
 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):  0.0078 Pa (5.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.0323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5932 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.71
      Log Koc:  1.576 

 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: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+007  hours   (4.337E+005 days)
    Half-Life from Model Lake : 1.135E+008  hours   (4.731E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00151         24.2         1000       
   Water     18              360          1000       
   Soil      81.9            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 761 hr

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