ChemSpider 2D Image | 1-[(1Z)-1-Hydroxy-3-methoxy-3-oxo-1-propen-2-yl]-3,3,5-trimethyl-3,4-dihydro-2H-pyrrolium | C11H18NO3

1-[(1Z)-1-Hydroxy-3-methoxy-3-oxo-1-propen-2-yl]-3,3,5-trimethyl-3,4-dihydro-2H-pyrrolium

  • Molecular FormulaC11H18NO3
  • Average mass212.265 Da
  • Monoisotopic mass212.128113 Da
  • ChemSpider ID9238882

  • Charge - Charge

More details:

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

1-[(1Z)-1-Hydroxy-3-methoxy-3-oxo-1-propen-2-yl]-3,3,5-trimethyl-3,4-dihydro-2H-pyrrolium [ACD/IUPAC Name]
1-[(1Z)-1-Hydroxy-3-methoxy-3-oxo-1-propen-2-yl]-3,3,5-trimethyl-3,4-dihydro-2H-pyrrolium [German] [ACD/IUPAC Name]
1-[(1Z)-1-Hydroxy-3-méthoxy-3-oxo-1-propén-2-yl]-3,3,5-triméthyl-3,4-dihydro-2H-pyrrolium [French] [ACD/IUPAC Name]
2H-Pyrrolium, 3,4-dihydro-1-[(Z)-2-hydroxy-1-(methoxycarbonyl)ethenyl]-3,3,5-trimethyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 50 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-009 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):  1e+006
       log Kow used: -3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.293 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.016E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.13  (KowWin est)
  Log Kaw used:  -12.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7955
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6912
   Biowin6 (MITI Non-Linear Model):   0.7467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2631
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 9.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  0.000291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8506 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.52
      Log Koc:  1.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.575E+010  hours   (2.323E+009 days)
    Half-Life from Model Lake : 6.082E+011  hours   (2.534E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000224        9.01         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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