ChemSpider 2D Image | 3-{1-[3-(Methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl}propanoate | C22H20NO5

3-{1-[3-(Methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl}propanoate

  • Molecular FormulaC22H20NO5
  • Average mass378.398 Da
  • Monoisotopic mass378.134705 Da
  • ChemSpider ID1561479

  • Charge - Charge

More details:

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

1H-Pyrrole-2-propanoic acid, 1-[3-(methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-, ion(1-) [ACD/Index Name]
3-{1-[3-(Methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl}propanoat [German] [ACD/IUPAC Name]
3-{1-[3-(Methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl}propanoate [ACD/IUPAC Name]
3-{1-[3-(Méthoxycarbonyl)phényl]-5-(4-méthoxyphényl)-1H-pyrrol-2-yl}propanoate [French] [ACD/IUPAC Name]

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

ZINC02621729 [DBID]

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

Density:
Boiling Point: 584.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 121.47
ACD/KOC (pH 5.5): 593.53
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 9.35
Polar Surface Area: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  1.165
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   4.66E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0004
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9235  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3802
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1635
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 19.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  2.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5776 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+004
      Log Koc:  4.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.091E-002  L/mol-sec
  Kb Half-Life at pH 8:     157.573  days   
  Kb Half-Life at pH 7:       4.314  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.447E+012  hours   (1.02E+011 days)
    Half-Life from Model Lake :  2.67E+013  hours   (1.112E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       2.25e-006       1.26         1000       
   Water     9.66            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  9.52            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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