ChemSpider 2D Image | N-(2,6-Dichlorophenyl)-N~2~-methyl-N~2~-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}glycinamide | C21H24Cl2N2O3

N-(2,6-Dichlorophenyl)-N2-methyl-N2-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}glycinamide

  • Molecular FormulaC21H24Cl2N2O3
  • Average mass423.333 Da
  • Monoisotopic mass422.116394 Da
  • ChemSpider ID1842030

More details:

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

Acetamide, N-[2-[(2,6-dichlorophenyl)amino]-2-oxoethyl]-2-[4-(1,1-dimethylethyl)phenoxy]-N-methyl- [ACD/Index Name]
N-(2,6-Dichlorophenyl)-N2-methyl-N2-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}glycinamide [ACD/IUPAC Name]
N-(2,6-Dichlorophényl)-N2-méthyl-N2-{2-[4-(2-méthyl-2-propanyl)phénoxy]acétyl}glycinamide [French] [ACD/IUPAC Name]
N-(2,6-Dichlorphenyl)-N2-methyl-N2-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}glycinamid [German] [ACD/IUPAC Name]

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

ZINC03350589 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2275.42
ACD/KOC (pH 5.5): 8802.00
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2274.92
ACD/KOC (pH 7.4): 8800.04
Polar Surface Area: 59 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 335.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    Subcooled liquid VP: 6.02E-010 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):  4.953
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -9.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.2449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1391
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1947
 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):  8.03E-008 Pa (6.02E-010 mm Hg)
  Log Koa (Koawin est  ): 12.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0607 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.925E+004
      Log Koc:  4.284 

 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 = 1.686 (BCF = 48.49)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+008  hours   (8.096E+006 days)
    Half-Life from Model Lake :  2.12E+009  hours   (8.832E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.018           5.13         1000       
   Water     7.14            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.26            3.89e+004    0          
     Persistence Time: 5.46e+003 hr

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