ChemSpider 2D Image | N,N-Diethyl-o-toluidine | C11H17N

N,N-Diethyl-o-toluidine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID62295

More details:






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

606-46-2 [RN]
Benzenamine, N,N-diethyl-2-methyl- [ACD/Index Name]
N,N-Diethyl-2-methylanilin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-methylaniline [ACD/IUPAC Name]
N,N-Diéthyl-2-méthylaniline [French] [ACD/IUPAC Name]
N,N-Diethyl-o-toluidine
"N,N-DIETHYL-2-METHYLANILINE"|"N,N-DIETHYL-2-METHYLANILINE"
[606-46-2]
>98%
1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
More...

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

CCRIS 4693 [DBID]
NSC 8708 [DBID]
NSC8708 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29658]
    • Safety:

      20/21/22 Novochemy [NC-29658]
      20/21/36/37/39 Novochemy [NC-29658]
      GHS07; GHS09 Novochemy [NC-29658]
      H332; H403 Novochemy [NC-29658]
      P332+P313; P305+P351+P338 Novochemy [NC-29658]
      Warning Novochemy [NC-29658]
      Xn Novochemy [NC-29658]
  • Gas Chromatography
    • Retention Index (Kovats):

      1254 (estimated with error: 83) NIST Spectra mainlib_373459, replib_232495
    • Retention Index (Linear):

      1193 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 606462; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 227.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.2±11.7 °C
Index of Refraction: 1.531
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 38.27
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 144.09
ACD/KOC (pH 7.4): 1058.12
Polar Surface Area: 3 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 176.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60 deg C
    BP  (exp database):  209 deg C

 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) =  188.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.2778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3156
   Biowin6 (MITI Non-Linear Model):   0.2072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0994
 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):  28.1 Pa (0.211 mm Hg)
  Log Koa (Koawin est  ): 5.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  1.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-006 
       Mackay model           :  8.53E-006 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.4982 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.8
      Log Koc:  2.677 

 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:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.783  hours
    Half-Life from Model Lake :      170.2  hours   (7.093 days)

 Removal In Wastewater Treatment:
    Total removal:              24.07  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.61  percent
    Total to Air:                6.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0897          1.3          1000       
   Water     12.6            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 959 hr




                    

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