ChemSpider 2D Image | {(1R)-1-[(3-Methyl-2-butenoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}methyl 3-methyl-2-butenoate | C18H23NO4

{(1R)-1-[(3-Methyl-2-butenoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}methyl 3-methyl-2-butenoate

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID168410
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(1R)-1-[(3-Methyl-2-butenoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}methyl 3-methyl-2-butenoate [ACD/IUPAC Name]
{(1R)-1-[(3-Methyl-2-butenoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}methyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (1R)-2,3-dihydro-7-[[(3-methyl-1-oxo-2-buten-1-yl)oxy]methyl]-1H-pyrrolizin-1-yl ester [ACD/Index Name]
2-Butenoic acid, 3-methyl-, 2,3-dihydro-7-(((3-methyl-1-oxo-2-butenyl)oxy)methyl)-1H-pyrrolizin-1-yl ester, (R)-
3-Méthyl-2-buténoate de {(1R)-1-[(3-méthyl-2-butenoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}méthyle [French] [ACD/IUPAC Name]
[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
2-HYDROXY-4,5-DIMETHYLBENZOICACID
59845-50-0 [RN]
Disenecioyldehydroretronecine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 431.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.9±27.3 °C
Index of Refraction: 1.541
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.81
ACD/KOC (pH 5.5): 2571.41
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.81
ACD/KOC (pH 7.4): 2571.41
Polar Surface Area: 58 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 280.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 2.83E-005 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):  1.298
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9448
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.3189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3093
 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):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.9515 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.848 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6049
      Log Koc:  3.782 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.407E-002  L/mol-sec
  Kb Half-Life at pH 8:     333.286  days   
  Kb Half-Life at pH 7:       9.125  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.793 (BCF = 620.6)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.962E+005  hours   (3.318E+004 days)
    Half-Life from Model Lake : 8.686E+006  hours   (3.619E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0162          0.634        1000       
   Water     16.6            360          1000       
   Soil      76.4            720          1000       
   Sediment  6.94            3.24e+003    0          
     Persistence Time: 706 hr




                    

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