ChemSpider 2D Image | AAMX | C12H15NO2

AAMX

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID193132

More details:

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

202-576-0 [EINECS]
97-36-9 [RN]
AAMX
Acetoacet-M-Xylidide
AK4585000
Butanamide, N-(2,4-dimethylphenyl)-3-oxo- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-3-oxobutanamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-3-oxobutyramide
More...

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

84GV04HEUG [DBID]
MFCD00039836 [DBID]
537411_ALDRICH [DBID]
NSC 8398 [DBID]
NSC8398 [DBID]
UNII:84GV04HEUG [DBID]
ZINC00056822 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 365.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 148.6±24.7 °C
Index of Refraction: 1.555
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.46
ACD/KOC (pH 5.5): 186.79
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.41
ACD/KOC (pH 7.4): 185.88
Polar Surface Area: 46 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 185.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-006  (Modified Grain method)
    MP  (exp database):  89-91 deg C
    Subcooled liquid VP: 3.34E-005 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):  1994
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3327.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -9.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9761
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5033
   Biowin6 (MITI Non-Linear Model):   0.4361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2071
 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):  0.00445 Pa (3.34E-005 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5580 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.78
      Log Koc:  1.502 

 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 = 0.485 (BCF = 3.055)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+008  hours   (6.907E+006 days)
    Half-Life from Model Lake : 1.808E+009  hours   (7.535E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       5.78e-005       13.1         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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