ChemSpider 2D Image | Etodolac methyl ester | C18H23NO3

Etodolac methyl ester

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID459573

More details:






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

(1,8-Diéthyl-1,3,4,9-tétrahydropyrano[3,4-b]indol-1-yl)acétate de méthyle [French] [ACD/IUPAC Name]
122188-02-7 [RN]
Etodolac methyl ester
Methyl (1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate [ACD/IUPAC Name]
Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate
Methyl-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetat [German] [ACD/IUPAC Name]
Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-, methyl ester [ACD/Index Name]
(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid methyl ester
[122188-02-7]
1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 447.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±27.3 °C
Index of Refraction: 1.566
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 807.75
ACD/KOC (pH 5.5): 4194.01
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 807.75
ACD/KOC (pH 7.4): 4194.01
Polar Surface Area: 51 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 266.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  3.043
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3563
   Biowin2 (Non-Linear Model)     :   0.2333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4202
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0453 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5147
      Log Koc:  3.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.424  years  
  Kb Half-Life at pH 7:      54.237  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.544 (BCF = 349.8)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+007  hours   (9.328E+005 days)
    Half-Life from Model Lake : 2.442E+008  hours   (1.018E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000465        1.19         1000       
   Water     10.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.11            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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