ChemSpider 2D Image | 2-[(1-Naphthylacetyl)amino]benzoic acid | C19H15NO3

2-[(1-Naphthylacetyl)amino]benzoic acid

  • Molecular FormulaC19H15NO3
  • Average mass305.327 Da
  • Monoisotopic mass305.105194 Da
  • ChemSpider ID678081

More details:

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

101895-37-8 [RN]
2-(2-(Naphthalen-1-yl)acetamido)benzoic acid
2-[(1-Naphthylacetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(1-Naphthylacetyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-{[2-(1-naphtyl)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(1-naphthalenyl)acetyl]amino]- [ACD/Index Name]
2-[(1-naphthylacetyl)amino]benzoicacid
2-[2-(naphthalen-1-yl)acetamido]benzoic acid
MFCD02223149 [MDL number]

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

MLS000530786 [DBID]
SMR000135724 [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: 599.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.3±28.2 °C
Index of Refraction: 1.710
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 22.65
ACD/KOC (pH 5.5): 92.71
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 6.52
Polar Surface Area: 66 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 229.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-009 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):  0.7831
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5321 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 :   9.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.362E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -13.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0439
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3421
   Biowin6 (MITI Non-Linear Model):   0.1466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6377
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 18.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  4.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4907 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.212 

 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: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+012  hours   (4.354E+010 days)
    Half-Life from Model Lake :  1.14E+013  hours   (4.75E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       3.95e-006       4.32         1000       
   Water     8.69            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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