ChemSpider 2D Image | 1-(4-Acetoxy-4-methyl-2-pentyn-1-yl)pyrrolidinium | C12H20NO2

1-(4-Acetoxy-4-methyl-2-pentyn-1-yl)pyrrolidinium

  • Molecular FormulaC12H20NO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5298069

  • Charge - Charge

More details:

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

1-(4-Acetoxy-4-methyl-2-pentin-1-yl)pyrrolidinium [German] [ACD/IUPAC Name]
1-(4-Acetoxy-4-methyl-2-pentyn-1-yl)pyrrolidinium [ACD/IUPAC Name]
1-(4-Acétoxy-4-méthyl-2-pentyn-1-yl)pyrrolidinium [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[4-(acetyloxy)-4-methyl-2-pentyn-1-yl]- [ACD/Index Name]

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

ZINC00080635 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00778 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):  6707
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.115E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4329
   Biowin2 (Non-Linear Model)     :   0.5424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5456
   Biowin6 (MITI Non-Linear Model):   0.4808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0939
 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):  1.04 Pa (0.00778 mm Hg)
  Log Koa (Koawin est  ): 8.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  4.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.00331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5472 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.4
      Log Koc:  2.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.900 (BCF = 7.944)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.868E+004  hours   (2028 days)
    Half-Life from Model Lake : 5.312E+005  hours   (2.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0702          2.18         1000       
   Water     25.9            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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