ChemSpider 2D Image | 2-Isobutylpyridine | C9H13N

2-Isobutylpyridine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID55314

More details:

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

2-(2-Methylpropyl)pyridine
228-606-2 [EINECS]
2-Isobutylpyridin [German] [ACD/IUPAC Name]
2-Isobutylpyridine [ACD/IUPAC Name]
2-Isobutylpyridine [French] [ACD/IUPAC Name]
6304-24-1 [RN]
MFCD02262142 [MDL number]
Pyridine, 2-(2-methylpropyl)- [ACD/Index Name]
Pyridine, 2-isobutyl-
T6NJ B1Y1&1 [WLN]
More...

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

GS3K23H1Q8 [DBID]
FEMA No. 3370 [DBID]
NSC42623 [DBID]
UNII:GS3K23H1Q8 [DBID]
UNII-GS3K23H1Q8 [DBID]
ZINC01675421 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 182.4±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 44.6±11.4 °C
Index of Refraction: 1.491
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 12.86
ACD/KOC (pH 5.5): 156.66
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.09
ACD/KOC (pH 7.4): 476.38
Polar Surface Area: 13 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 148.9±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.653  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7813
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5179.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-005  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5833
   Biowin2 (Non-Linear Model)     :   0.5069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.1762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6486
 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):  79.2 Pa (0.594 mm Hg)
  Log Koa (Koawin est  ): 5.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  1.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  1.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7890 E-12 cm3/molecule-sec
      Half-Life =     2.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  294.5
      Log Koc:  2.469 

 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 = 1.419 (BCF = 26.23)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.29  hours
    Half-Life from Model Lake :      351.6  hours   (14.65 days)

 Removal In Wastewater Treatment:
    Total removal:               5.62  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85            53.6         1000       
   Water     19.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.259           8.1e+003     0          
     Persistence Time: 933 hr

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