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Search term: MF = 'C_{21}H_{25}NO_{8}'
ChemSpider 2D Image | Diethyl 5-{[2-(2-methoxyphenoxy)acetoxy]methyl}-3-methyl-1H-pyrrole-2,4-dicarboxylate | C21H25NO8

Diethyl 5-{[2-(2-methoxyphenoxy)acetoxy]methyl}-3-methyl-1H-pyrrole-2,4-dicarboxylate

  • Molecular FormulaC21H25NO8
  • Average mass419.425 Da
  • Monoisotopic mass419.158020 Da
  • ChemSpider ID3655644

More details:

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

1H-Pyrrole-2,4-dicarboxylic acid, 5-[[[2-(2-methoxyphenoxy)acetyl]oxy]methyl]-3-methyl-, diethyl ester [ACD/Index Name]
5-{[2-(2-Méthoxyphénoxy)acétoxy]méthyl}-3-méthyl-1H-pyrrole-2,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-{[2-(2-methoxyphenoxy)acetoxy]methyl}-3-methyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-5-{[2-(2-methoxyphenoxy)acetoxy]methyl}-3-methyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]

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

ZINC06439324 [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: 578.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.96
ACD/KOC (pH 5.5): 1984.50
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.96
ACD/KOC (pH 7.4): 1984.49
Polar Surface Area: 113 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 338.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.46E-008 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):  6.714
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -12.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3889
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5018  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0541
   Biowin6 (MITI Non-Linear Model):   0.9177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7861
 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):  4.61E-006 Pa (3.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6308 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.441E+004
      Log Koc:  4.387 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.416E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.598  hours  
  Kb Half-Life at pH 7:       5.666  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.589 (BCF = 38.77)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+011  hours   (1.432E+010 days)
    Half-Life from Model Lake : 3.748E+012  hours   (1.562E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       9.19e-007       5.07         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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