ChemSpider 2D Image | 4-tert-Butyl-1-methylpyrimidin-1-ium | C9H15N2

4-tert-Butyl-1-methylpyrimidin-1-ium

  • Molecular FormulaC9H15N2
  • Average mass151.228 Da
  • Monoisotopic mass151.122971 Da
  • ChemSpider ID714414

  • Charge - Charge

More details:

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

1-Methyl-4-(2-methyl-2-propanyl)pyrimidin-1-ium [ACD/IUPAC Name]
1-Methyl-4-(2-methyl-2-propanyl)pyrimidin-1-ium [German] [ACD/IUPAC Name]
1-Méthyl-4-(2-méthyl-2-propanyl)pyrimidin-1-ium [French] [ACD/IUPAC Name]
4-tert-Butyl-1-methylpyrimidin-1-ium
Pyrimidinium, 4-(1,1-dimethylethyl)-1-methyl- [ACD/Index Name]

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

AC-907/34121018 [DBID]
ZINC00331973 [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: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 17 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.206  (Modified Grain method)
    Subcooled liquid VP: 0.226 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):  672.4
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8798.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.096E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -2.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.2969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3561
   Biowin6 (MITI Non-Linear Model):   0.2683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1027
 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):  30.1 Pa (0.226 mm Hg)
  Log Koa (Koawin est  ): 4.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-008 
       Octanol/air (Koa) model:  9.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-006 
       Mackay model           :  7.96E-006 
       Octanol/air (Koa) model:  7.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1446 E-12 cm3/molecule-sec
      Half-Life =     9.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.3
      Log Koc:  2.317 

 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 = 1.146 (BCF = 13.99)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.727  hours
    Half-Life from Model Lake :      165.6  hours   (6.9 days)

 Removal In Wastewater Treatment:
    Total removal:               9.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                7.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.82            224          1000       
   Water     21.8            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 644 hr

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