ChemSpider 2D Image | 1-(2,2-Dimethyl-propionyloxymethyl)-pyridinium | C11H16NO2

1-(2,2-Dimethyl-propionyloxymethyl)-pyridinium

  • Molecular FormulaC11H16NO2
  • Average mass194.250 Da
  • Monoisotopic mass194.117554 Da
  • ChemSpider ID2351102

  • Charge - Charge

More details:

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

1-(2,2-Dimethyl-propionyloxymethyl)-pyridinium
1-{[(2,2-Dimethylpropanoyl)oxy]methyl}pyridinium [ACD/IUPAC Name]
1-{[(2,2-Dimethylpropanoyl)oxy]methyl}pyridinium [German] [ACD/IUPAC Name]
1-{[(2,2-Diméthylpropanoyl)oxy]méthyl}pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[(2,2-dimethyl-1-oxopropoxy)methyl]- [ACD/Index Name]

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

BAS 00230408 [DBID]
ZINC03023648 [DBID]

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -2.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 30 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Modified Grain method)
    Subcooled liquid VP: 0.017 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):  188.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6373
   Biowin6 (MITI Non-Linear Model):   0.7009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0162
 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):  2.27 Pa (0.017 mm Hg)
  Log Koa (Koawin est  ): 7.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  4.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.000361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3662 E-12 cm3/molecule-sec
      Half-Life =     4.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.2
      Log Koc:  2.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.957E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.123  years  
  Kb Half-Life at pH 7:      11.225  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.459 (BCF = 28.78)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      975.2  hours   (40.63 days)
    Half-Life from Model Lake : 1.076E+004  hours   (448.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.35  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            108          1000       
   Water     19.1            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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