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Search term: QSNMFWFDOFQASV-UHFFFAOYAL (Found by InChIKey (full match))
ChemSpider 2D Image | US4056000 | C9H13N

US4056000

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID10414

More details:

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

208-715-1 [EINECS]
3-Butylpyridin [German] [ACD/IUPAC Name]
3-Butylpyridine [ACD/IUPAC Name]
3-Butylpyridine [French] [ACD/IUPAC Name]
539-32-2 [RN]
MFCD00010709 [MDL number]
Pyridine, 3-butyl- [ACD/Index Name]
US4056000
"PYRIDINE, 3-BUTYL-"
"PYRIDINE, 3-BUTYL-"|3-BUTYLPYRIDINE
More...

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

7I8G7Q77YM [DBID]
303933_ALDRICH [DBID]
BRN 0109540 [DBID]
UNII:7I8G7Q77YM [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1086 (estimated with error: 83) NIST Spectra mainlib_236592, replib_3273
      1142 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 170 C; End time: 5 min; Start time: 2 min; CAS no: 539322; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Greenberg, M.J., Characterization of poultry byproduct meal flavor volatiles, J. Agric. Food Chem., 29, 1981, 831-834.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 539322; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishihara, M.; Tsuneya, T.; Shiga, M.; Kawashima, S.; Yamagishi, K.; Yoshida, F.; Sato, H.; Uneyama, K., New pyridine derivatives and basic components in spearmint oil (Mentha gentilis f. cardiaca) and peppermint oil (Mentha piperita), J. Agric. Food Chem., 40(9), 1992, 1647-1655.) NIST Spectra nist ri
      1108 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 539322; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishihara, M.; Tsuneya, T.; Shiga, M.; Kawashima, S.; Yamagishi, K.; Yoshida, F.; Sato, H.; Uneyama, K., New pyridine derivatives and basic components in spearmint oil (Mentha gentilis f. cardiaca) and peppermint oil (Mentha piperita), J. Agric. Food Chem., 40(9), 1992, 1647-1655.) NIST Spectra nist ri
      1138 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 539322; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      1602 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 539322; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      1566 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 539322; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1568 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 539322; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri

    • Retention Index (Linear):

      1566 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; CAS no: 539322; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formation. 1. Reaction of serine and threonine with sucrose under the conditions of coffee roasting and identification of new coffee aroma compounds, J. Agric. Food Chem., 35(3), 1987, 340-346.) 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: 206.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 20.93
ACD/KOC (pH 5.5): 247.20
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.17
ACD/KOC (pH 7.4): 521.70
Polar Surface Area: 13 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 148.5±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.26  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  206.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6761
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3090.5 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:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.842E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6917
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8345  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.3536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6283
 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):  31.9 Pa (0.239 mm Hg)
  Log Koa (Koawin est  ): 5.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-008 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-006 
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  1.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7974 E-12 cm3/molecule-sec
      Half-Life =     2.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351.4
      Log Koc:  2.546 

 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 = 1.475 (BCF = 29.88)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       35.4  hours   (1.475 days)
    Half-Life from Model Lake :      483.7  hours   (20.15 days)

 Removal In Wastewater Treatment:
    Total removal:               5.51  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.34  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.33            53.5         1000       
   Water     24.6            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.301           3.24e+003    0          
     Persistence Time: 460 hr

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