ChemSpider 2D Image | 2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 1-hydroxy-2-naphthoate | C19H13F2NO4

2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 1-hydroxy-2-naphthoate

  • Molecular FormulaC19H13F2NO4
  • Average mass357.308 Da
  • Monoisotopic mass357.081268 Da
  • ChemSpider ID1903895

More details:

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

1-Hydroxy-2-naphtoate de 2-[(2,5-difluorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 1-hydroxy-2-naphthoate [ACD/IUPAC Name]
2-[(2,5-Difluorphenyl)amino]-2-oxoethyl-1-hydroxy-2-naphthoat [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-hydroxy-, 2-[(2,5-difluorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03438736 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 300.9±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2205.37
ACD/KOC (pH 5.5): 8596.04
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1625.90
ACD/KOC (pH 7.4): 6337.38
Polar Surface Area: 76 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 245.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  3.834
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2769 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.114E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5424
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7380  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8332  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3121
 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):  7.91E-008 Pa (5.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5379 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.226E+004
      Log Koc:  4.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.676 (BCF = 474.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+009  hours   (1.285E+008 days)
    Half-Life from Model Lake : 3.363E+010  hours   (1.401E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00126         9.67         1000       
   Water     3.73            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.23            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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