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ChemSpider 2D Image | 4-Isopropylpyridine | C8H11N

4-Isopropylpyridine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID62875

More details:

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

211-794-5 [EINECS]
4-(1-Methylethyl)pyridine
4-(Propan-2-yl)pyridin
4-(propan-2-yl)pyridine
4-Isopropylpyridin [German] [ACD/IUPAC Name]
4-Isopropylpyridine [ACD/IUPAC Name]
4-Isopropylpyridine [French] [ACD/IUPAC Name]
696-30-0 [RN]
MFCD00039719 [MDL number]
Pyridine, 4-(1-methylethyl)- [ACD/Index Name]
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      922 (estimated with error: 83) NIST Spectra mainlib_373155, replib_231860

    • Retention Index (Normal Alkane):

      1034 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 696300; Active phase: SE-30; Data type: Normal alkane RI; Authors: Li, R.; Gao, S.-G.; Xiang, B.-R., Using improved BP neural network in predicting GC retention indices, Computers appl. chem. (Chinese), 17(1-2), 2000, 113-114.) NIST Spectra nist ri

    • Retention Index (Linear):

      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 696300; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 696300; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 177.1±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 54.8±11.4 °C
Index of Refraction: 1.492
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 5.76
ACD/KOC (pH 5.5): 82.24
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.11
ACD/KOC (pH 7.4): 315.82
Polar Surface Area: 13 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 132.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -54.9 deg C
    BP  (exp database):  178 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.327e+004
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.5565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3421
   Biowin6 (MITI Non-Linear Model):   0.3428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8549
 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):  129 Pa (0.966 mm Hg)
  Log Koa (Koawin est  ): 5.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-008 
       Octanol/air (Koa) model:  7.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.41E-007 
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  6.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1524 E-12 cm3/molecule-sec
      Half-Life =     3.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163
      Log Koc:  2.212 

 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 = 1.041 (BCF = 10.98)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.83  hours   (1.993 days)
    Half-Life from Model Lake :      614.1  hours   (25.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            81.4         1000       
   Water     25.8            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 848 hr

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