ChemSpider 2D Image | 2,6-diethyl-p-toluidine | C11H17N

2,6-diethyl-p-toluidine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID81743

More details:






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

2,6-Diethyl-4-methylanilin [German] [ACD/IUPAC Name]
2,6-Diethyl-4-methylaniline [ACD/IUPAC Name]
2,6-Diéthyl-4-méthylaniline [French] [ACD/IUPAC Name]
2,6-diethyl-p-toluidine
24544-08-9 [RN]
246-307-5 [EINECS]
Benzenamine, 2,6-diethyl-4-methyl- [ACD/Index Name]
"2,6-DIETHYL-4-METHYLANILINE"
"2,6-DIETHYL-4-METHYLANILINE"|"2,6-DIETHYL-4-METHYLANILINE"
(2,6-diethyl-4-methyl-phenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DJ07IWP71E [DBID]
NSC203033 [DBID]
UNII:DJ07IWP71E [DBID]
UNII-DJ07IWP71E [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Linear):

      1381.4 (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: 24544089; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 259.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 111.7±14.0 °C
Index of Refraction: 1.539
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 66.62
ACD/KOC (pH 5.5): 681.55
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.19
ACD/KOC (pH 7.4): 759.01
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 173.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00324  (Modified Grain method)
    Subcooled liquid VP: 0.00699 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):  45.76
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.723 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-006  atm-m3/mole
   Group Method:   6.43E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -3.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.6259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0161
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  0.932 Pa (0.00699 mm Hg)
  Log Koa (Koawin est  ): 7.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  6.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.000533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8306 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.2
      Log Koc:  2.869 

 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 = 2.149 (BCF = 141)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      117.6  hours   (4.902 days)
    Half-Life from Model Lake :       1391  hours   (57.94 days)

 Removal In Wastewater Treatment:
    Total removal:              18.71  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.18  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           4.77         1000       
   Water     17.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  2.01            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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