ChemSpider 2D Image | ethyl 5-methoxysalicylate | C10H12O4

ethyl 5-methoxysalicylate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID81086

More details:






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

22775-40-2 [RN]
245-214-7 [EINECS]
2-Hydroxy-5-méthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-methoxy-, ethyl ester [ACD/Index Name]
Ethyl 2-hydroxy-5-methoxybenzoate [ACD/IUPAC Name]
ethyl 5-methoxysalicylate
Ethyl-2-hydroxy-5-methoxybenzoat [German] [ACD/IUPAC Name]
m-Anisic acid, 6-hydroxy-, ethyl ester (8CI)
[22775-40-2] [RN]
2-hydroxy-5-methoxybenzoic acid ethyl ester
More...

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

QQ4D5D784Y [DBID]
BRN 2095070 [DBID]
S 29 [DBID]
UNII:QQ4D5D784Y [DBID]
UNII-QQ4D5D784Y [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: 295.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 112.9±15.3 °C
    Index of Refraction: 1.528
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.38
    ACD/KOC (pH 5.5): 639.61
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.33
    ACD/KOC (pH 7.4): 639.01
    Polar Surface Area: 56 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 166.3±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) =  3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  300.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  82.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)
        Subcooled liquid VP: 0.000624 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):  337.6
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  748.99 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 :   3.57E-007  atm-m3/mole
       Group Method:   2.45E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.346E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -4.836  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.016
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0760
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9041  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9104  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8065
       Biowin6 (MITI Non-Linear Model):   0.8752
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8472
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0832 Pa (0.000624 mm Hg)
      Log Koa (Koawin est  ): 8.016
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.61E-005 
           Octanol/air (Koa) model:  2.55E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0013 
           Mackay model           :  0.00288 
           Octanol/air (Koa) model:  0.00203 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.9505 E-12 cm3/molecule-sec
          Half-Life =     0.895 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.740 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  168.3
          Log Koc:  2.226 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.745E-002  L/mol-sec
      Kb Half-Life at pH 8:     118.927  days   
      Kb Half-Life at pH 7:       3.256  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.745 (BCF = 55.62)
           log Kow used: 3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2299  hours   (95.78 days)
        Half-Life from Model Lake : 2.519E+004  hours   (1050 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.56  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.3             21.5         1000       
       Water     23.1            360          1000       
       Soil      75.1            720          1000       
       Sediment  0.543           3.24e+003    0          
         Persistence Time: 513 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement