ChemSpider 2D Image | N-(acetoxy)-ethyl-2(acetoxy)acetopyrrole | C12H15NO5

N-(acetoxy)-ethyl-2(acetoxy)acetopyrrole

  • Molecular FormulaC12H15NO5
  • Average mass253.251 Da
  • Monoisotopic mass253.095016 Da
  • ChemSpider ID112200

More details:

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

2-[2-(Acetoxyacetyl)-1H-pyrrol-1-yl]ethyl acetate [ACD/IUPAC Name]
2-[2-(Acetoxyacetyl)-1H-pyrrol-1-yl]ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[2-(2-acétoxyacétyl)-1H-pyrrol-1-yl]éthyle [French] [ACD/IUPAC Name]
Ethanone, 2-(acetyloxy)-1-(1-(2-(acetyloxy)ethyl)-1H-pyrrol-2-yl)-
Ethanone, 2-(acetyloxy)-1-[1-[2-(acetyloxy)ethyl]-1H-pyrrol-2-yl]- [ACD/Index Name]
N-(acetoxy)-ethyl-2(acetoxy)acetopyrrole
136396-66-2 [RN]
Ethanone,2-(acetyloxy)-1-[1-[2-(acetyloxy)ethyl]-1H-pyrrol-2-yl]-
N-(2-Acetoxy)ethyl-2-(2-acetoxy)acetopyrrole
Naeaap

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.7±23.7 °C
Index of Refraction: 1.520
Molar Refractivity: 64.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 83.38
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 83.38
Polar Surface Area: 75 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 211.2±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000266  (Modified Grain method)
    Subcooled liquid VP: 0.000453 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):  5970
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9822
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9376
   Biowin6 (MITI Non-Linear Model):   0.9326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4204
 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):  0.0604 Pa (0.000453 mm Hg)
  Log Koa (Koawin est  ): 9.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4671 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.01
      Log Koc:  1.279 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.118E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.787  days   
  Kb Half-Life at pH 7:      37.868  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.956E+007  hours   (2.065E+006 days)
    Half-Life from Model Lake : 5.407E+008  hours   (2.253E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.000431        2.46         1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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