ChemSpider 2D Image | 2-Methyl-3-pentylquinoxaline | C14H18N2

2-Methyl-3-pentylquinoxaline

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID206223

More details:






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

2-Methyl-3-pentylchinoxalin [German] [ACD/IUPAC Name]
2-Methyl-3-pentylquinoxaline [ACD/IUPAC Name]
2-Méthyl-3-pentylquinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-methyl-3-pentyl- [ACD/Index Name]
40790-46-3 [RN]
5349-28-0 [RN]

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

NSC38598 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 122.0±17.8 °C
Index of Refraction: 1.571
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2786.54
ACD/KOC (pH 5.5): 10175.25
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2787.15
ACD/KOC (pH 7.4): 10177.49
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 208.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000258 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):  10.03
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.868E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8633
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2419
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3585
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Koawin est  ): 8.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  8.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  0.00669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6522 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6465
      Log Koc:  3.811 

 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 = 2.515 (BCF = 327.3)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      795.1  hours   (33.13 days)
    Half-Life from Model Lake :       8797  hours   (366.5 days)

 Removal In Wastewater Treatment:
    Total removal:              38.92  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            22           1000       
   Water     22.5            360          1000       
   Soil      71.8            720          1000       
   Sediment  4.24            3.24e+003    0          
     Persistence Time: 507 hr




                    

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