ChemSpider 2D Image | 2,3-Bis(acetoxymethyl)-1-methylpyrrole | C11H15NO4

2,3-Bis(acetoxymethyl)-1-methylpyrrole

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID142102

More details:

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

(1-Methyl-1H-pyrrol-2,3-diyl)dimethylen-diacetat [German] [ACD/IUPAC Name]
(1-Methyl-1H-pyrrole-2,3-diyl)bis(methylene) diacetate [ACD/IUPAC Name]
1H-Pyrrole-2,3-dimethanol, 1-methyl-, diacetate (ester) [ACD/Index Name]
1-Methyl-1H-pyrrole-2,3-dimethanol, diacetate (ester)
2,3-Bis(acetoxymethyl)-1-methylpyrrole
34082-83-2 [RN]
Diacétate de (1-méthyl-1H-pyrrole-2,3-diyl)diméthylène [French] [ACD/IUPAC Name]
[3-(acetoxymethyl)-1-methyl-pyrrol-2-yl]methyl acetate
[3-(acetyloxymethyl)-1-methylpyrrol-2-yl]methyl acetate
[3-(acetyloxymethyl)-1-methyl-pyrrol-2-yl]methyl ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

48JZC151N0 [DBID]
UNII:48JZC151N0 [DBID]
UNII-48JZC151N0 [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: 305.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.8±25.1 °C
Index of Refraction: 1.507
Molar Refractivity: 58.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.10
ACD/KOC (pH 5.5): 169.06
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.10
ACD/KOC (pH 7.4): 169.06
Polar Surface Area: 58 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 196.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00426  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1383
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.129E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.861
      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)    :   0.6358
   Biowin6 (MITI Non-Linear Model):   0.7241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7355
 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):  0.568 Pa (0.00426 mm Hg)
  Log Koa (Koawin est  ): 8.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-006 
       Octanol/air (Koa) model:  0.000178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000191 
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  0.0141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2091 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.88
      Log Koc:  1.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.093E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.912  days   
  Kb Half-Life at pH 7:      99.118  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.533 (BCF = 3.416)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.558E+005  hours   (2.732E+004 days)
    Half-Life from Model Lake : 7.154E+006  hours   (2.981E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0233          1.26         1000       
   Water     29.2            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 601 hr

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