ChemSpider 2D Image | MFCD00449857 | C12H8O4

MFCD00449857

  • Molecular FormulaC12H8O4
  • Average mass216.189 Da
  • Monoisotopic mass216.042252 Da
  • ChemSpider ID787318

More details:

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

2-Naphthalenecarboxylic acid, 4-formyl-3-hydroxy- [ACD/Index Name]
38399-46-1 [RN]
4-Formyl-3-hydroxy-2-naphthoesäure [German] [ACD/IUPAC Name]
4-Formyl-3-hydroxy-2-naphthoic acid [ACD/IUPAC Name]
4-formyl-3-hydroxynaphthalene-2-carboxylic acid
Acide 4-formyl-3-hydroxy-2-naphtoïque [French] [ACD/IUPAC Name]
MFCD00449857
2-HYDROXY-3-CARBOXY-1-NAPHTHALDEHYD
387-19-9 [RN]
4-formyl-3-hydroxy-2-naphthoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/07728031 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 381.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 198.9±23.0 °C
    Index of Refraction: 1.752
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.48
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.63
    Polar Surface Area: 75 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 77.2±3.0 dyne/cm
    Molar Volume: 146.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 6.74E-007 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):  62.18
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.864 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-012  atm-m3/mole
   Group Method:   2.03E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -9.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2219
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9626
   Biowin6 (MITI Non-Linear Model):   0.9284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8278
 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):  8.99E-005 Pa (6.74E-007 mm Hg)
  Log Koa (Koawin est  ): 13.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1624 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.75
      Log Koc:  1.738 

 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: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+008  hours   (1.037E+007 days)
    Half-Life from Model Lake : 2.714E+009  hours   (1.131E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000152        9.45         1000       
   Water     15.7            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.65            3.24e+003    0          
     Persistence Time: 794 hr

    Click to predict properties on the Chemicalize site


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