ChemSpider 2D Image | Diethyl 2-Amino-3,5-pyrroledicarboxylate | C10H14N2O4

Diethyl 2-Amino-3,5-pyrroledicarboxylate

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID13640446

More details:

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

187724-98-7 [RN]
1H-Pyrrole-2,4-dicarboxylic acid, 5-amino-, diethyl ester [ACD/Index Name]
5-Amino-1H-pyrrole-2,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-Amino-3,5-pyrroledicarboxylate
diethyl 5-amino-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-5-amino-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
[187724-98-7] [RN]
1H-Pyrrole-2,4-dicarboxylicacid, 5-amino-, 2,4-diethyl ester
2,4-DIETHYL 5-AMINO-1H-PYRROLE-2,4-DICARBOXYLATE
636-93-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 440.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.3±27.3 °C
    Index of Refraction: 1.559
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.52
    ACD/KOC (pH 5.5): 656.21
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.54
    ACD/KOC (pH 7.4): 656.48
    Polar Surface Area: 94 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 178.8±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  9525
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3615e+005 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 :   2.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -11.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6767
   Biowin6 (MITI Non-Linear Model):   0.6634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6994
 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):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 11.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5285 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.51
      Log Koc:  1.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+009  hours   (1.561E+008 days)
    Half-Life from Model Lake : 4.088E+010  hours   (1.703E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.44e-006       20.5         1000       
   Water     37              360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

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