ChemSpider 2D Image | 4,5-Dimethoxy-2-[(1-naphthylacetyl)amino]benzoic acid | C21H19NO5

4,5-Dimethoxy-2-[(1-naphthylacetyl)amino]benzoic acid

  • Molecular FormulaC21H19NO5
  • Average mass365.379 Da
  • Monoisotopic mass365.126312 Da
  • ChemSpider ID1048203

More details:

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

4,5-Dimethoxy-2-[(1-naphthylacetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4,5-Dimethoxy-2-[(1-naphthylacetyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4,5-diméthoxy-2-{[2-(1-naphtyl)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-dimethoxy-2-[[2-(1-naphthalenyl)acetyl]amino]- [ACD/Index Name]
4,5-dimethoxy-2-(2-(naphthalen-1-yl)acetamido)benzoic acid
4,5-Dimethoxy-2-(2-naphthalen-1-yl-acetylamino)-benzoic acid
4,5-dimethoxy-2-[(2-naphthalen-1-ylacetyl)amino]benzoic acid
4,5-dimethoxy-2-[(naphthalen-1-ylacetyl)amino]benzoic acid
830349-18-3 [RN]
benzoic acid, 4,5-dimethoxy-2-[(1-naphthalenylacetyl)amino]-

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 328.5±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 35.99
    ACD/KOC (pH 5.5): 143.26
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 1.90
    ACD/KOC (pH 7.4): 7.56
    Polar Surface Area: 85 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 277.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  0.6883
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93591 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 :   3.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.794E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -15.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2791
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5383
   Biowin6 (MITI Non-Linear Model):   0.2590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2500
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 20.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  5.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4116 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.8
      Log Koc:  2.925 

 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: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+014  hours   (1.36E+013 days)
    Half-Life from Model Lake : 3.559E+015  hours   (1.483E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       1.8e-007        2.56         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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