ChemSpider 2D Image | 2-Ethyl-6-methylaniline | C9H13N

2-Ethyl-6-methylaniline

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID30109

More details:

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

2-Ethyl-6-methylaniline [ACD/IUPAC Name]
2079468 [Beilstein]
24549-06-2 [RN]
246-309-6 [EINECS]
2-Ethyl-6-methylanilin [German] [ACD/IUPAC Name]
2-Éthyl-6-méthylaniline [French] [ACD/IUPAC Name]
2-Ethyl-6-methylbenzenamine
6-Ethyl-o-toluidine
Benzenamine, 2-ethyl-6-methyl- [ACD/Index Name]
MFCD00007752 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

32Y3271G51 [DBID]
04325_FLUKA [DBID]
157724_ALDRICH [DBID]
36771_RIEDEL [DBID]
BRN 2079468 [DBID]
BY5600000 [RTECS] [DBID]
C 25702 [DBID]
CCRIS 4693 [DBID]
ST5213723 [DBID]
UNII:32Y3271G51 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 228.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.550
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.94
ACD/KOC (pH 5.5): 248.92
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 261.73
Polar Surface Area: 26 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 140.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0742  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33 deg C
    BP  (exp database):  231 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  467.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  704.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-006  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5588
   Biowin2 (Non-Linear Model)     :   0.5832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.1149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3012
 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):  9.35 Pa (0.0701 mm Hg)
  Log Koa (Koawin est  ): 6.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  8.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  7.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0054 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.5
      Log Koc:  2.374 

 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 = 1.350 (BCF = 22.36)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      176.6  hours   (7.36 days)
    Half-Life from Model Lake :       2025  hours   (84.36 days)

 Removal In Wastewater Treatment:
    Total removal:               3.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0825          1.58         1000       
   Water     21.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.241           8.1e+003     0          
     Persistence Time: 949 hr

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