ChemSpider 2D Image | MFCD00030381 | C13H19NO4

MFCD00030381

  • Molecular FormulaC13H19NO4
  • Average mass253.294 Da
  • Monoisotopic mass253.131409 Da
  • ChemSpider ID257427

More details:

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

1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2,4-dimethyl-, methyl ester [ACD/Index Name]
2386-37-0 [RN]
4-(3-Méthoxy-3-oxopropyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
METHYL 2,4-DIMETHYL-5-(ETHOXYCARBONYL)-3-PYRROLEPROPIONATE
MFCD00030381
Pyrrole-3-propionic acid, 5-carboxy-2,4-dimethyl-, ethyl methyl ester
1H-Pyrrole-3-propanoicacid,5-(ethoxycarbonyl)-2,4-dimethyl-,methylester
AC1L6GK7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00225317 [DBID]
MLS000060920 [DBID]
NSC157283 [DBID]
SMR000069148 [DBID]
ZINC00225562 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 376.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.4±27.9 °C
Index of Refraction: 1.513
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.51
ACD/KOC (pH 5.5): 632.64
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.56
ACD/KOC (pH 7.4): 633.16
Polar Surface Area: 68 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 224.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000251 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):  78.92
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -7.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1393
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.8166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2073
 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):  0.0335 Pa (0.000251 mm Hg)
  Log Koa (Koawin est  ): 10.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-005 
       Octanol/air (Koa) model:  0.0138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00323 
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  0.525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5850 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.8
      Log Koc:  2.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.229E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.267  days   
  Kb Half-Life at pH 7:       1.787  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.517 (BCF = 32.85)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.824E+006  hours   (1.177E+005 days)
    Half-Life from Model Lake :  3.08E+007  hours   (1.284E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00252         2.55         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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