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Search term: MF = 'C_{20}H_{23}ClN_{2}O_{6}'
ChemSpider 2D Image | Ethyl 5-{2-[(4-amino-5-chloro-2-methoxybenzoyl)oxy]propanoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate | C20H23ClN2O6

Ethyl 5-{2-[(4-amino-5-chloro-2-methoxybenzoyl)oxy]propanoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC20H23ClN2O6
  • Average mass422.859 Da
  • Monoisotopic mass422.124451 Da
  • ChemSpider ID10963600

More details:

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

1H-Pyrrole-3-carboxylic acid, 5-[2-[(4-amino-5-chloro-2-methoxybenzoyl)oxy]-1-oxopropyl]-2,4-dimethyl-, ethyl ester [ACD/Index Name]
5-{2-[(4-Amino-5-chloro-2-méthoxybenzoyl)oxy]propanoyl}-2,4-diméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-{2-[(4-amino-5-chloro-2-methoxybenzoyl)oxy]propanoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-{2-[(4-amino-5-chlor-2-methoxybenzoyl)oxy]propanoyl}-2,4-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.1±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 667.11
ACD/KOC (pH 5.5): 3657.31
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 667.11
ACD/KOC (pH 7.4): 3657.32
Polar Surface Area: 121 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 323.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-011  (Modified Grain method)
    Subcooled liquid VP: 7.1E-009 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):  1.869
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7265
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9733  (months      )
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4024
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0272
 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):  9.47E-007 Pa (7.1E-009 mm Hg)
  Log Koa (Koawin est  ): 18.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  2.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6217 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.9
      Log Koc:  2.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.058E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.977  days   
  Kb Half-Life at pH 7:      19.771  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.230 (BCF = 16.98)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+014  hours   (4.251E+012 days)
    Half-Life from Model Lake : 1.113E+015  hours   (4.638E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.04e-008       1.25         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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