ChemSpider 2D Image | N-Acetyl-3,4-xylidine | C10H13NO

N-Acetyl-3,4-xylidine

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID67692

More details:

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

2198-54-1 [RN]
3',4'-DIMETHYLACETANILIDE
Acetamide, N-(3,4-dimethylphenyl)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)acétamide [French] [ACD/IUPAC Name]
N1-(3,4-dimethylphenyl)acetamide
N-Acetyl-3,4-xylidine
"3,4-DIMETHYLACETANILIDE"
[2198-54-1] [RN]
More...

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

AI3-52507 [DBID]
BRN 0387706 [DBID]
CCRIS 4693 [DBID]
EZ7L6SEZ3J [DBID]
Maybridge1_001411 [DBID]
MFCD00026137 [DBID]
NSC 25232 [DBID]
NSC25232 [DBID]
ZINC00090475 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22 Alfa Aesar L01919
      36 Alfa Aesar L01919
      H302 Alfa Aesar L01919
      HARMFUL Alfa Aesar L01919
      P264-P270-P301+P312-P330-P501a Alfa Aesar L01919
      Warning Alfa Aesar L01919
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L01919
  • Gas Chromatography

    • Retention Index (Kovats):

      1520 (estimated with error: 83) NIST Spectra mainlib_342511, replib_244385

    • Retention Index (Normal Alkane):

      1564.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 2198541; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 183.6±4.2 °C
Index of Refraction: 1.560
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.62
ACD/KOC (pH 5.5): 225.65
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.62
ACD/KOC (pH 7.4): 225.66
Polar Surface Area: 29 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 155.1±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) =  2.19
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00043 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):  1064
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  799.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.4240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8412
 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):  0.0573 Pa (0.00043 mm Hg)
  Log Koa (Koawin est  ): 8.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00189 
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.00797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1096 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.009 

 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 = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (expkow database)

 Volatilization from Water:
    Henry LC:  7.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.947E+004  hours   (4145 days)
    Half-Life from Model Lake : 1.085E+006  hours   (4.522E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0579          6.4          1000       
   Water     22.6            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


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