ChemSpider 2D Image | Dimethyl 3-Aminopyrrole-2,4-dicarboxylate | C8H10N2O4

Dimethyl 3-Aminopyrrole-2,4-dicarboxylate

  • Molecular FormulaC8H10N2O4
  • Average mass198.176 Da
  • Monoisotopic mass198.064056 Da
  • ChemSpider ID9259954

More details:

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

180059-04-5 [RN]
1H-Pyrrol-2,4-dicarboxylic acid, 3-amino-, 2,4-dimethyl ester
1H-Pyrrole-2,4-dicarboxylic acid, 3-amino-, dimethyl ester [ACD/Index Name]
3-Amino-1H-pyrrole-2,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl 3-Aminopyrrole-2,4-dicarboxylate
Dimethyl-3-amino-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
[180059-04-5] [RN]
1H-Pyrrole-2,4-dicarboxylic acid, 3-amino-, dimethyl ester (9CI)
1H-Pyrrole-2,4-dicarboxylicacid, 3-amino-, 2,4-dimethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 395.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.1±26.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 26.03
    ACD/KOC (pH 5.5): 358.76
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 26.05
    ACD/KOC (pH 7.4): 358.92
    Polar Surface Area: 94 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 145.8±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000224  (Modified Grain method)
    Subcooled liquid VP: 0.000626 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):  9.213e+004
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.340E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6614
   Biowin6 (MITI Non-Linear Model):   0.6524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6474
 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):  0.0835 Pa (0.000626 mm Hg)
  Log Koa (Koawin est  ): 10.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2412 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.197E+009  hours   (2.582E+008 days)
    Half-Life from Model Lake : 6.761E+010  hours   (2.817E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.13e-006       19.4         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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