Found 1 result

Search term: IYWAYEODJCJIPF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-(2-Hydroxy-1-naphtylmethyl)salicylsaeure | C18H14O4

5-(2-Hydroxy-1-naphtylmethyl)salicylsaeure

  • Molecular FormulaC18H14O4
  • Average mass294.301 Da
  • Monoisotopic mass294.089203 Da
  • ChemSpider ID151640

More details:

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

2-Hydroxy-5-[(2-hydroxy-1-naphthyl)methyl]benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-[(2-hydroxy-1-naphthyl)methyl]benzoic acid [ACD/IUPAC Name]
5-(2-Hydroxy-1-naphtylmethyl)salicylsaeure
Acide 2-hydroxy-5-[(2-hydroxy-1-naphtyl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-[(2-hydroxy-1-naphthalenyl)methyl]- [ACD/Index Name]
5-(Methyl-(2-hydroxynaphthyl))salicylic acid
60539-09-5 [RN]
Benzoic acid, 2-hydroxy-5-((2-hydroxy-1-naphthalenyl)methyl)-
Epicarin
Epicarine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 303.0±26.6 °C
Index of Refraction: 1.723
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 11.79
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 6.68
Polar Surface Area: 78 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 212.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-012  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  2.91
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-014  atm-m3/mole
   Group Method:   8.48E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.123E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0706
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3603
   Biowin6 (MITI Non-Linear Model):   0.1691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2824
 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):  5.43E-008 Pa (4.07E-010 mm Hg)
  Log Koa (Koawin est  ): 17.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.3 
       Octanol/air (Koa) model:  4.25E+004 
   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 = 145.6863 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 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    :  3.065E+004
      Log Koc:  4.486 

 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: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.786E+010  hours   (3.244E+009 days)
    Half-Life from Model Lake : 8.494E+011  hours   (3.539E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.000244        1.76         1000       
   Water     8.34            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement