ChemSpider 2D Image | Dimethyl 2-(1H-pyrrol-1-yl)pentanedioate | C11H15NO4

Dimethyl 2-(1H-pyrrol-1-yl)pentanedioate

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID2076870

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

1,5-dimethyl 2-(1H-pyrrol-1-yl)pentanedioate
2-(1H-Pyrrol-1-yl)pentanedioate de diméthyle [French] [ACD/IUPAC Name]
259655-31-7 [RN]
Dimethyl 2-(1H-pyrrol-1-yl)pentanedioate [ACD/IUPAC Name]
Dimethyl-2-(1H-pyrrol-1-yl)pentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-(1H-pyrrol-1-yl)-, dimethyl ester [ACD/Index Name]
1,5-dimethyl (2S)-2-(1H-pyrrol-1-yl)pentanedioate
dimethyl 2-pyrrol-1-ylpentanedioate
DIMETHYL2-(1H-PYRROL-1-YL)PENTANEDIOATE
MFCD00728861 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 313.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.2±25.1 °C
    Index of Refraction: 1.506
    Molar Refractivity: 58.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.18
    ACD/KOC (pH 5.5): 243.93
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.18
    ACD/KOC (pH 7.4): 243.93
    Polar Surface Area: 58 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 38.6±7.0 dyne/cm
    Molar Volume: 197.8±7.0 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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00675  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1993
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4912.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9887
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9818  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8114
   Biowin6 (MITI Non-Linear Model):   0.8997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5251
 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):  0.936 Pa (0.00702 mm Hg)
  Log Koa (Koawin est  ): 8.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  8.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.00651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9441 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.6
      Log Koc:  2.092 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     105.731  days   
  Kb Half-Life at pH 7:       2.895  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.390 (BCF = 2.457)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.553E+005  hours   (1.897E+004 days)
    Half-Life from Model Lake : 4.967E+006  hours   (2.07E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0356          2.27         1000       
   Water     31.3            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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