ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide | C18H19Cl2NO4

N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC18H19Cl2NO4
  • Average mass384.254 Da
  • Monoisotopic mass383.069122 Da
  • ChemSpider ID1147501

More details:

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

Acetamide, N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-2-(4-chlor-3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-(4-chloro-3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
6119-42-2 [RN]

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

BIM-0046123.P001 [DBID]
CBMicro_046293 [DBID]
ZINC01218234 [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: 551.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4197.89
ACD/KOC (pH 5.5): 13644.49
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4197.33
ACD/KOC (pH 7.4): 13642.69
Polar Surface Area: 57 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 295.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.2986
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9150
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5585  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4597
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2607
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 15.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5784 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+004
      Log Koc:  4.050 

 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 = 3.004 (BCF = 1009)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+009  hours   (1.082E+008 days)
    Half-Life from Model Lake : 2.833E+010  hours   (1.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       5.58e-005       3.07         1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.04e+003 hr

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