ChemSpider 2D Image | Methyl 5-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxybenzoate | C18H20O5

Methyl 5-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxybenzoate

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID7994112

More details:

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

150779-71-8 [RN]
5-[2-(2,5-Diméthoxyphényl)éthyl]-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 5-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl-5-[2-(2,5-dimethoxyphenyl)ethyl]salicylat [German] [ACD/IUPAC Name]
1287727-28-9 [RN]
5-[2-(2,5-Dimethoxy-phenyl)-ethyl]-2-hydroxy-benzoic acid methyl ester
BENZOIC ACID,5-[2-(2,5-DIMETHOXYPHENYL)ETHYL]-2-HYDROXY-, METHYL ESTER
Benzoicacid,5-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-,methylester
METHYL 5-(2,5-DIMETHOXYPHENETHYL)-2-HYDROXYBENZOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 435.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 152.5±22.2 °C
Index of Refraction: 1.567
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2070.58
ACD/KOC (pH 5.5): 8227.18
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2064.18
ACD/KOC (pH 7.4): 8201.72
Polar Surface Area: 65 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 267.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 3.72E-007 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):  0.7348
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62255 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 :   1.88E-009  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.798E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -7.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2601
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5085
   Biowin6 (MITI Non-Linear Model):   0.3782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3898
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5804 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8346
      Log Koc:  3.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.850E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.503  days   
  Kb Half-Life at pH 7:       7.707  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.544 (BCF = 3499)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.539E+005  hours   (2.308E+004 days)
    Half-Life from Model Lake : 6.043E+006  hours   (2.518E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0246          4.04         1000       
   Water     5.85            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  38.1            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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