ChemSpider 2D Image | o-Acetotoluide | C9H11NO

o-Acetotoluide

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID10298354

More details:

Featured data source
The Merck Index Online

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

120-66-1 [RN]
204-414-4 [EINECS]
2-Acetamidotoluene
2'-methylacetanilide
Acetamide, N- (2-methylphenyl)-
Acetamide, N-(2-methylphenyl)- [ACD/Index Name]
acetanilide, 2'-methyl-
Acetyl-o-toluidine
MFCD00014961 [MDL number]
N-(2-Methylphenyl)acetamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

425I3L2A81 [DBID]
AI3-03946 [DBID]
AI3-16634 [DBID]
CCRIS 1237 [DBID]
CCRIS 523 [DBID]
HSDB 4256 [DBID]
NCGC00091880-01 [DBID]
NSC 3365 [DBID]
NSC3365 [DBID]
UNII:425I3L2A81 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 296.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 166.8±3.7 °C
Index of Refraction: 1.567
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.88
ACD/KOC (pH 5.5): 152.54
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 152.55
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 138.8±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) =  1.08
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000352  (Modified Grain method)
    MP  (exp database):  110 deg C
    BP  (exp database):  296 deg C
    Subcooled liquid VP: 0.00241 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):  1.438e+004
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2450.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -6.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9413
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4697
   Biowin6 (MITI Non-Linear Model):   0.4779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5649
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 7.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  6.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  0.000499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4589 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.01
      Log Koc:  1.799 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  6.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+005  hours   (4376 days)
    Half-Life from Model Lake : 1.146E+006  hours   (4.774E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0843          16.6         1000       
   Water     42.7            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 980 hr

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