ChemSpider 2D Image | 5-Acenaphthoic Acid | C13H10O2

5-Acenaphthoic Acid

  • Molecular FormulaC13H10O2
  • Average mass198.217 Da
  • Monoisotopic mass198.068085 Da
  • ChemSpider ID88110

More details:

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

1,2-Dihydro-5-acenaphthylencarbonsäure [German] [ACD/IUPAC Name]
1,2-Dihydro-5-acenaphthylenecarboxylic acid [ACD/IUPAC Name]
1,2-dihydroacenaphthylene-5-carboxylic acid
55720-22-4 [RN]
5-Acenaphthenecarboxylic Acid
5-Acenaphthoic Acid
5-Acenaphthylenecarboxylic acid, 1,2-dihydro- [ACD/Index Name]
Acenaphthene-5-carboxylic acid
Acide 1,2-dihydro-5-acénaphtylènecarboxylique [French] [ACD/IUPAC Name]
MFCD00222369 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

526665_ALDRICH [DBID]
A2076/0087263 [DBID]
ChemDiv2_002166 [DBID]
MFCD00069989 [DBID]
NSC 137409 [DBID]
NSC137409 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 417.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 185.3±17.6 °C
    Index of Refraction: 1.726
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 16.41
    ACD/KOC (pH 5.5): 90.53
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.68
    Polar Surface Area: 37 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 147.4±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  80.89
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.503 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 :   1.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.6978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1257  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3740
   Biowin6 (MITI Non-Linear Model):   0.1905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4152
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 8.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9746 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.1
      Log Koc:  2.521 

 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: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4144  hours   (172.7 days)
    Half-Life from Model Lake : 4.532E+004  hours   (1888 days)

 Removal In Wastewater Treatment:
    Total removal:              17.52  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.081           0.813        1000       
   Water     24.3            360          1000       
   Soil      74.1            720          1000       
   Sediment  1.53            3.24e+003    0          
     Persistence Time: 471 hr

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