ChemSpider 2D Image | 2-Methylprop-2-ylium | C4H10

2-Methylprop-2-ylium

  • Molecular FormulaC4H10
  • Average mass57.114 Da
  • Monoisotopic mass57.069878 Da
  • ChemSpider ID3506822
  • Charge - Charge


More details:






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

2-Methylprop-2-ylium [ACD/IUPAC Name]
2-Methylprop-2-ylium [German] [ACD/IUPAC Name]
2-Méthylprop-2-ylium [French] [ACD/IUPAC Name]
Ethylium, 1,1-dimethyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 0 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) =  2.23
    Log Kow (Exper. database match) =  2.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  3.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -132.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -138.3 deg C
    BP  (exp database):  -11.7 deg C
    VP  (exp database):  2.61E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  175.1
       log Kow used: 2.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  48.8 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.7 mg/L
    Wat Sol (Exper. database match) =  48.80
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-001  atm-m3/mole
   Group Method:   1.02E+000  atm-m3/mole
   Exper Database: 1.19E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (exp database)
  Log Kaw used:  1.687  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7199
   Biowin2 (Non-Linear Model)     :   0.8987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.6913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4901
     BioHC Half-Life (days)     :   3.0910

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.48E+005 Pa (2.61E+003 mm Hg)
  Log Koa (Koawin est  ): 1.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-012 
       Octanol/air (Koa) model:  2.9E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-010 
       Mackay model           :  6.9E-010 
       Octanol/air (Koa) model:  2.32E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4418 E-12 cm3/molecule-sec
      Half-Life =     4.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.01E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.19 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7783  hours   (46.70 min)
    Half-Life from Model Lake :      72.42  hours   (3.017 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.78  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               98.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.3            110          1000       
   Water     54.2            360          1000       
   Soil      0.951           720          1000       
   Sediment  0.586           3.24e+003    0          
     Persistence Time: 113 hr




                    

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