ChemSpider 2D Image | N-Ethyl-m-toluidine | C9H13N


  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID7321

More details:

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

Benzenamine, N-ethyl-3-methyl- [ACD/Index Name]
N-Ethyl-3-methylanilin [German] [ACD/IUPAC Name]
N-Ethyl-3-methylaniline [ACD/IUPAC Name]
N-Éthyl-3-méthylaniline [French] [ACD/IUPAC Name]
102-27-2 [RN]
203-019-4 [EINECS]
4-12-00-01816 (Beilstein Handbook Reference) [Beilstein]

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

04930_FLUKA [DBID]
BRN 0742170 [DBID]
Enamine_000742 [DBID]
HSDB 5347 [DBID]
MFCD00009027 [DBID]
NSC 8624 [DBID]
NSC8624 [DBID]
ZINC01648141 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 223.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.553
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 25.70
ACD/KOC (pH 5.5): 311.71
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.49
ACD/KOC (pH 7.4): 491.21
Polar Surface Area: 12 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 141.7±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):  208.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.125  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  221 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) =  1127.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-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:  -3.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.4400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2764
   Biowin6 (MITI Non-Linear Model):   0.2030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2488
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 6.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  4.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  3.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3522 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.2
      Log Koc:  2.288 

 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:  6.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      112.4  hours   (4.685 days)
    Half-Life from Model Lake :       1324  hours   (55.17 days)

 Removal In Wastewater Treatment:
    Total removal:               3.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           2.13         1000       
   Water     21.5            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.239           8.1e+003     0          
     Persistence Time: 944 hr


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