ChemSpider 2D Image | MFCD00085619 | C14H23N

MFCD00085619

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID121432

More details:

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

2-(1-BUTYLPENTYL)-PYRIDINE
2-(1-butylpentyl)pyridine|2-(1-BUTYLPENTYL)-PYRIDINE
2-(1-n-Butylpentyl)pyridine
2-(5-Nonanyl)pyridin [German] [ACD/IUPAC Name]
2-(5-Nonanyl)pyridine [ACD/IUPAC Name]
2-(5-Nonanyl)pyridine [French] [ACD/IUPAC Name]
2961-49-1 [RN]
MFCD00085619
Pyridine, 2- (1-butylpentyl)-
Pyridine, 2-(1-butylpentyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC163992 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1519 (estimated with error: 83) NIST Spectra mainlib_9338

    • Retention Index (Linear):

      1451.8 (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: 2961491; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 277.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 100.9±11.4 °C
Index of Refraction: 1.484
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 865.85
ACD/KOC (pH 5.5): 3436.04
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2043.60
ACD/KOC (pH 7.4): 8109.79
Polar Surface Area: 13 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 231.8±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00325  (Modified Grain method)
    Subcooled liquid VP: 0.00592 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):  29.29
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-005  atm-m3/mole
   Group Method:   1.41E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -2.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7667
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0530  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3882
   Biowin6 (MITI Non-Linear Model):   0.3767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3754
 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):  0.789 Pa (0.00592 mm Hg)
  Log Koa (Koawin est  ): 7.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-006 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0972 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7043
      Log Koc:  3.848 

 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 = 3.309 (BCF = 2039)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.413  hours
    Half-Life from Model Lake :        201  hours   (8.376 days)

 Removal In Wastewater Treatment:
    Total removal:              83.60  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.10  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             21.2         1000       
   Water     13.9            360          1000       
   Soil      59.7            720          1000       
   Sediment  24.8            3.24e+003    0          
     Persistence Time: 580 hr

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