ChemSpider 2D Image | 3-(2,6-Diacetyl-1,5-dimethyl-3H-pyrrolizin-7-yl)propanoic acid | C16H19NO4

3-(2,6-Diacetyl-1,5-dimethyl-3H-pyrrolizin-7-yl)propanoic acid

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID167166

More details:

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

3-(2,6-Diacetyl-1,5-dimethyl-3H-pyrrolizin-7-yl)propanoic acid [ACD/IUPAC Name]
3-(2,6-Diacetyl-1,5-dimethyl-3H-pyrrolizin-7-yl)propansäure [German] [ACD/IUPAC Name]
3H-Pyrrolizine-7-propanoic acid, 2,6-diacetyl-1,5-dimethyl- [ACD/Index Name]
Acide 3-(2,6-diacétyl-1,5-diméthyl-3H-pyrrolizin-7-yl)propanoïque [French] [ACD/IUPAC Name]
153288-96-1 [RN]
1874-41-5 [RN]
2,6-diacetyl-1,5-dimethyl-7-(2-carboxyethyl)-3H-pyrrolizine
3H-Pyrrolizine-7-propanoicacid, 2,6-diacetyl-1,5-dimethyl-
Dadmcep

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 277.9±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 36.02
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 229.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1E-006 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):  266.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  890.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8055
   Biowin2 (Non-Linear Model)     :   0.4481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3242
   Biowin6 (MITI Non-Linear Model):   0.1073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5872
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.6042 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.449 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   239.557495 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.889 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.48
      Log Koc:  1.562 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.326E+012  hours   (5.525E+010 days)
    Half-Life from Model Lake : 1.447E+013  hours   (6.028E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.31e-008       0.101        1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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