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Search term: CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE | C17H16Cl2N2O2

α-(2,6-DICHLOROPHENYL)-α-(2-ACETYL-5-METHYLANILINO)ACETAMIDE

  • Molecular FormulaC17H16Cl2N2O2
  • Average mass351.227 Da
  • Monoisotopic mass350.058868 Da
  • ChemSpider ID395704

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(2-Acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide [ACD/IUPAC Name]
(2S)-2-[(2-Acétyl-5-méthylphényl)amino]-2-(2,6-dichlorophényl)acétamide [French] [ACD/IUPAC Name]
(2S)-2-[(2-Acetyl-5-methylphenyl)amino]-2-(2,6-dichlorphenyl)acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, α-[(2-acetyl-5-methylphenyl)amino]-2,6-dichloro-, (αS)- [ACD/Index Name]
α-(2,6-DICHLOROPHENYL)-α-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
(+)-2,6-Dichloro-α-[(2-acetyl-5-methylphenyl)amino]benzamide
(2R)-2-(2,6-dichlorophenyl)-2-[(2-ethanoyl-5-methyl-phenyl)amino]ethanamide
(2R)-2-[(2-acetyl-5-methyl-phenyl)amino]-2-(2,6-dichlorophenyl)acetamide
(2R)-2-[(2-Acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide [ACD/IUPAC Name]
141030-55-9 [RN]
More...

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

AIDS005716 [DBID]
AIDS-005716 [DBID]
AIDS005717 [DBID]
AIDS-005717 [DBID]
R 90384 [DBID]
R 90385 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.6±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1065.99
ACD/KOC (pH 5.5): 5115.24
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1065.99
ACD/KOC (pH 7.4): 5115.25
Polar Surface Area: 72 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 259.4±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-008 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):  0.9783
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2534
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7233  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1523
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1969
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 17.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4479 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2569
      Log Koc:  3.410 

 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 = 1.881 (BCF = 76.02)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.71E+011  hours   (4.046E+010 days)
    Half-Life from Model Lake : 1.059E+013  hours   (4.414E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       1.02e-007       2.17         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.78            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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