ChemSpider 2D Image | 2-(2-Chloro-4-(4-chlorobenzoyl)phenoxy)-N-(2-(dimethylamino)ethyl)-2-methylpropanamide | C21H24Cl2N2O3

2-(2-Chloro-4-(4-chlorobenzoyl)phenoxy)-N-(2-(dimethylamino)ethyl)-2-methylpropanamide

  • Molecular FormulaC21H24Cl2N2O3
  • Average mass423.333 Da
  • Monoisotopic mass422.116394 Da
  • ChemSpider ID335438

More details:

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

2-(2-Chloro-4-(4-chlorobenzoyl)phenoxy)-N-(2-(dimethylamino)ethyl)-2-methylpropanamide
2-[2-Chlor-4-(4-chlorbenzoyl)phenoxy]-N-[2-(dimethylamino)ethyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
2-[2-Chloro-4-(4-chlorobenzoyl)phenoxy]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide [ACD/IUPAC Name]
2-[2-Chloro-4-(4-chlorobenzoyl)phénoxy]-N-[2-(diméthylamino)éthyl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2-[2-chloro-4-(4-chlorobenzoyl)phenoxy]-N-[2-(dimethylamino)ethyl]-2-methyl- [ACD/Index Name]
Propanamide, 2-[4-[[4-chlorophenyl]carbonyl]-2-chlorophenoxy]-2-methyl- N-[2-(dimethylamino)ethyl]-

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

AIDS142846 [DBID]
AIDS-142846 [DBID]
NCI60_021325 [DBID]
NSC661193 [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: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 17.14
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 158.46
ACD/KOC (pH 7.4): 869.09
Polar Surface Area: 59 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 344.2±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-009 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):  0.7712
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.173E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1409
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7252  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0936
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  3.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4584 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.446E+004
      Log Koc:  4.389 

 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 = 1.574 (BCF = 37.49)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.963E+012  hours   (2.901E+011 days)
    Half-Life from Model Lake : 7.596E+013  hours   (3.165E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.81e-007       2.63         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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