ChemSpider 2D Image | 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid | C12H17NO4

3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC12H17NO4
  • Average mass239.268 Da
  • Monoisotopic mass239.115753 Da
  • ChemSpider ID125442

More details:






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

1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2,4-dimethyl- [ACD/Index Name]
3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
37789-64-3 [RN]
Acide 3-[5-(éthoxycarbonyl)-2,4-diméthyl-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
[37789-64-3] [RN]
1H-Pyrrole-3-propanoic acid, 5- (ethoxycarbonyl)-2,4-dimethyl-
2,4-Dimethyl-5-carboxy-1H-pyrrole-3-propanoic acid 5-ethyl ester
3-(5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00674137 [DBID]
MLS000523162 [DBID]
NSC157278 [DBID]
SMR000123140 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 207.4±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.60
ACD/KOC (pH 5.5): 50.59
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 198.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  411.2
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2001.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.722E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0445
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6517
   Biowin6 (MITI Non-Linear Model):   0.6381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3018
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 12.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  2.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3929 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.14
      Log Koc:  1.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.793E+008  hours   (3.664E+007 days)
    Half-Life from Model Lake : 9.592E+009  hours   (3.997E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.97e-005       2.53         1000       
   Water     18.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 758 hr




                    

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