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ChemSpider 2D Image | 1-Methyl-2-naphthoic acid | C12H10O2

1-Methyl-2-naphthoic acid

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID2033182

More details:

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

1-Methyl-2-naphthoesäure [German] [ACD/IUPAC Name]
1-Methyl-2-naphthoic acid [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-methyl- [ACD/Index Name]
Acide 1-méthyl-2-naphtoïque [French] [ACD/IUPAC Name]
1-methyl naphthalene-2-carboxylic acid
1-methyl-2-naphthoic acid (en)
1-methylnaphthalene-2-carboxylic Acid
1-Methyl-naphthalene-2-carboxylic acid
4488-44-2 [RN]
MFCD00094233

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 342.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 157.2±13.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 12.62
    ACD/KOC (pH 5.5): 77.26
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.93
    Polar Surface Area: 37 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 152.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  85.2
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.452 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 :   1.17E-008  atm-m3/mole
   Group Method:   3.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.227E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8904
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8007  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6259
   Biowin6 (MITI Non-Linear Model):   0.6509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1573
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 9.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.000933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.0695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9370 E-12 cm3/molecule-sec
      Half-Life =     0.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.6
      Log Koc:  2.434 

 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: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.364E+005  hours   (9849 days)
    Half-Life from Model Lake : 2.579E+006  hours   (1.074E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.057           19.8         1000       
   Water     16.7            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.459           3.24e+003    0          
     Persistence Time: 762 hr

    Click to predict properties on the Chemicalize site


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