ChemSpider 2D Image | 6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthoic acid | C20H18O4

6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthoic acid

  • Molecular FormulaC20H18O4
  • Average mass322.354 Da
  • Monoisotopic mass322.120514 Da
  • ChemSpider ID620708

More details:

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

2-Naphthalenecarboxylic acid, 6,7-dimethoxy-4-(4-methylphenyl)- [ACD/Index Name]
6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthoesäure [German] [ACD/IUPAC Name]
6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthoic acid [ACD/IUPAC Name]
Acide 6,7-diméthoxy-4-(4-méthylphényl)-2-naphtoïque [French] [ACD/IUPAC Name]
109933-59-7 [RN]
6,7-dimethoxy-4-(4-methylphenyl)naphthalene-2-carboxylic acid
6,7-Dimethoxy-4-(4-methylphenyl)-naphthalene-2-carboxylic acid
6,7-dimethoxy-4-(4-methylphenyl)naphthalene-2-carboxylicacid
6,7-dimethoxy-4-(p-tolyl)-2-naphthoic acid
6,7-Dimethoxy-4-p-tolyl-naphthalene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_004567 [DBID]
EU-0080998 [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: 488.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 174.2±22.2 °C
    Index of Refraction: 1.624
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 190.07
    ACD/KOC (pH 5.5): 621.33
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 5.38
    ACD/KOC (pH 7.4): 17.59
    Polar Surface Area: 56 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 265.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-008 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):  0.4806
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017376 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 :   3.14E-012  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -9.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0894
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6286
   Biowin6 (MITI Non-Linear Model):   0.4054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4274 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5198
      Log Koc:  3.716 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.939E+006  hours   (2.475E+005 days)
    Half-Life from Model Lake : 6.479E+007  hours   (2.7E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0281          3.23         1000       
   Water     9.05            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  21.1            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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