ChemSpider 2D Image | 2',6'-GLYCOLOXYLIDIDE | C10H13NO2

2',6'-GLYCOLOXYLIDIDE

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID11854678

More details:

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

2',6'-GLYCOLOXYLIDIDE
29183-14-0 [RN]
Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-2-hydroxyacetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2-hydroxyacetamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2-hydroxyacétamide [French] [ACD/IUPAC Name]
[CGA37734]
MFCD08443051

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

EIU92KG3IM [DBID]
CGA 37734 [DBID]
UNII:EIU92KG3IM [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: 337.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 157.9±24.6 °C
    Index of Refraction: 1.593
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.66
    ACD/KOC (pH 5.5): 104.64
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.66
    ACD/KOC (pH 7.4): 104.65
    Polar Surface Area: 49 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 152.6±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  2.055e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1404
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6237
   Biowin6 (MITI Non-Linear Model):   0.6561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6029
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 7.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5224 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.699E+005  hours   (2.791E+004 days)
    Half-Life from Model Lake : 7.308E+006  hours   (3.045E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0466          11.9         1000       
   Water     37.6            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 577 hr

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