ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide | C18H19Cl2NO4

N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide

  • Molecular FormulaC18H19Cl2NO4
  • Average mass384.254 Da
  • Monoisotopic mass383.069122 Da
  • ChemSpider ID3040389

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

N-(4-Chlor-2,5-dimethoxyphenyl)-2-(4-chlor-2-methylphenoxy)propanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-(4-chloro-2-méthylphénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-chloro-2-methylphenoxy)- [ACD/Index Name]
(2S)-N-(4-Chloro-2,5-dimethoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide [ACD/IUPAC Name]
353765-50-1 [RN]
AC1MXCYN
AGN-PC-0JZB71
AKOS003274348
AKOS017040999
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12572048 [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: 535.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.7±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5068.48
    ACD/KOC (pH 5.5): 15615.00
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5068.07
    ACD/KOC (pH 7.4): 15613.75
    Polar Surface Area: 57 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 296.0±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-010  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.3853
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -10.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2558
 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):  3.07E-006 Pa (2.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4821 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 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    :  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 = 2.904 (BCF = 802.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+009  hours   (8.989E+007 days)
    Half-Life from Model Lake : 2.353E+010  hours   (9.806E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       4.54e-005       4.8          1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.89            3.89e+004    0          
     Persistence Time: 8.82e+003 hr

    Click to predict properties on the Chemicalize site


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