ChemSpider 2D Image | Octyl 3-[(1-hydroxy-2-naphthoyl)amino]benzoate | C26H29NO4

Octyl 3-[(1-hydroxy-2-naphthoyl)amino]benzoate

  • Molecular FormulaC26H29NO4
  • Average mass419.513 Da
  • Monoisotopic mass419.209656 Da
  • ChemSpider ID4209737

More details:

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

3-[(1-Hydroxy-2-naphtoyl)amino]benzoate d'octyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(1-hydroxy-2-naphthalenyl)carbonyl]amino]-, octyl ester [ACD/Index Name]
Octyl 3-[(1-hydroxy-2-naphthoyl)amino]benzoate [ACD/IUPAC Name]
Octyl-3-[(1-hydroxy-2-naphthoyl)amino]benzoat [German] [ACD/IUPAC Name]
3-[(1-Hydroxy-naphthalene-2-carbonyl)-amino]-benzoic acid octyl ester
380638-68-6 [RN]
AC1NMSU4
AGN-PC-0LLFCX
AKOS003670885
MCULE-8561878328
More...

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

A3188/0135039 [DBID]
AE-641/32253046 [DBID]
ZINC08386248 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 277.3±25.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 124.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 8.55
    ACD/LogD (pH 5.5): 8.00
    ACD/BCF (pH 5.5): 708768.50
    ACD/KOC (pH 5.5): 535847.94
    ACD/LogD (pH 7.4): 7.92
    ACD/BCF (pH 7.4): 589368.81
    ACD/KOC (pH 7.4): 445578.63
    Polar Surface Area: 76 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 354.3±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-015  (Modified Grain method)
    Subcooled liquid VP: 2.2E-012 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):  0.0009824
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -10.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1564
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.1769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6489
 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):  2.93E-010 Pa (2.2E-012 mm Hg)
  Log Koa (Koawin est  ): 18.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  1.14E+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 =  59.0943 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.315E+005
      Log Koc:  5.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.135E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.991  days   
  Kb Half-Life at pH 7:       5.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.747 (BCF = 55.84)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+009  hours   (6.835E+007 days)
    Half-Life from Model Lake :  1.79E+010  hours   (7.457E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0501          4.34         1000       
   Water     1.85            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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