ChemSpider 2D Image | N-(1-NAPHTHYL)GLUTARAMIC ACID | C15H15NO3

N-(1-NAPHTHYL)GLUTARAMIC ACID

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID670242

More details:

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

296275-32-6 [RN]
5-(1-Naphthylamino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-(1-Naphthylamino)-5-oxopentansäure [German] [ACD/IUPAC Name]
5-(naphthalen-1-ylamino)-5-oxopentanoic acid
Acide 5-(1-naphtylamino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
N-(1-NAPHTHYL)GLUTARAMIC ACID
Pentanoic acid, 5-(1-naphthalenylamino)-5-oxo- [ACD/Index Name]
4-(N-naphthylcarbamoyl)butanoic acid
4-[(naphthalen-1-yl)carbamoyl]butanoic acid
AC1LG7L4
More...

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

MFCD00033064 [DBID]
CBDivE_008366 [DBID]
EU-0067625 [DBID]
IFLab1_003326 [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: 565.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 296.0±25.4 °C
    Index of Refraction: 1.657
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 4.82
    ACD/KOC (pH 5.5): 57.45
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 200.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  154.1
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.31 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 :   7.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -12.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9079
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9410  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4603
   Biowin6 (MITI Non-Linear Model):   0.3204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1351
 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):  1.01E-005 Pa (7.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2715 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.2
      Log Koc:  2.934 

 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: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+011  hours   (4.953E+009 days)
    Half-Life from Model Lake : 1.297E+012  hours   (5.404E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       2.4e-006        1.78         1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 754 hr

    Click to predict properties on the Chemicalize site


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