ChemSpider 2D Image | 5-{[4-(1-Naphthyloxy)phenyl]amino}-5-oxopentanoate | C21H18NO4

5-{[4-(1-Naphthyloxy)phenyl]amino}-5-oxopentanoate

  • Molecular FormulaC21H18NO4
  • Average mass348.372 Da
  • Monoisotopic mass348.124146 Da
  • ChemSpider ID5466763

  • Charge - Charge

More details:

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

5-{[4-(1-Naphthyloxy)phenyl]amino}-5-oxopentanoat [German] [ACD/IUPAC Name]
5-{[4-(1-Naphthyloxy)phenyl]amino}-5-oxopentanoate [ACD/IUPAC Name]
5-{[4-(1-Naphtyloxy)phényl]amino}-5-oxopentanoate [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[4-(1-naphthalenyloxy)phenyl]amino]-5-oxo-, ion(1-) [ACD/Index Name]

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

ZINC04179169 [DBID]

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

Density:
Boiling Point: 631.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 335.7±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 55.74
ACD/KOC (pH 5.5): 329.66
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.18
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-013  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.7839
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0812 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 :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9960
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0118  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.1669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3388
 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):  3.52E-008 Pa (2.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.2 
       Octanol/air (Koa) model:  1.29E+006 
   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 =  73.6473 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.743 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    :  2229
      Log Koc:  3.348 

 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: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.326E+012  hours   (2.636E+011 days)
    Half-Life from Model Lake : 6.901E+013  hours   (2.875E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       6.62e-006       3.48         1000       
   Water     9.81            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.63            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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