ChemSpider 2D Image | 4-Hydroxy-2,6-dimethylacetanilide | C10H13NO2

4-Hydroxy-2,6-dimethylacetanilide

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID72826

More details:

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

4-Hydroxy-2,6-dimethylacetanilide
6337-56-0 [RN]
Acetamide, N-(4-hydroxy-2,6-dimethylphenyl)- [ACD/Index Name]
N-(4-Hydroxy-2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
N-(4-Hydroxy-2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
-(4-hydroxy-2,6-dimethylphenyl)acetamide
[6337-56-0] [RN]
1-13-00-00245 [Beilstein]
2',6'-Acetoxylidide, 4'-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00189655 [DBID]
BRN 2804933 [DBID]
NSC 38035 [DBID]
NSC38035 [DBID]
ZINC00844924 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 349.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 165.2±24.6 °C
    Index of Refraction: 1.594
    Molar Refractivity: 52.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 59.20
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.10
    ACD/KOC (pH 7.4): 59.20
    Polar Surface Area: 49 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 153.5±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) =  0.24
    Log Kow (Exper. database match) =  0.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  3.019e+004
       log Kow used: 0.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.202E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (exp database)
  Log Kaw used:  -10.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0975
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4696
   Biowin6 (MITI Non-Linear Model):   0.4014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6650
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.3314 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.7
      Log Koc:  2.227 

 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: 0.31 (expkow database)

 Volatilization from Water:
    Henry LC:  7.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+009  hours   (4.176E+007 days)
    Half-Life from Model Lake : 1.093E+010  hours   (4.556E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.14e-005       2.15         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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