ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide | C18H18Cl3NO4

N-(4-Chloro-2,5-dimethoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide

  • Molecular FormulaC18H18Cl3NO4
  • Average mass418.699 Da
  • Monoisotopic mass417.030151 Da
  • ChemSpider ID1303724

More details:

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

Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,4-dichlorophenoxy)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-4-(2,4-dichlorphenoxy)butanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-4-(2,4-dichlorophénoxy)butanamide [French] [ACD/IUPAC Name]
328269-44-9 [RN]
4-(2,4-dichlorophenoxy)-N-(4-chloro-2,5-dimethoxyphenyl)butanamide
AC1LUBI6
AGN-PC-0K7AR9
CCG-5326
MFCD00589985
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36932031 [DBID]
BAS 00481919 [DBID]
BIM-0016337.P001 [DBID]
CBMicro_016407 [DBID]
ZINC01880173 [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: 572.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12723.85
    ACD/KOC (pH 5.5): 30176.75
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12723.99
    ACD/KOC (pH 7.4): 30177.08
    Polar Surface Area: 57 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 307.8±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  0.1673
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6068
   Biowin2 (Non-Linear Model)     :   0.6113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3875
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9629
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  6.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6953 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.307E+004
      Log Koc:  4.363 

 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 = 3.039 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+010  hours   (7.45E+008 days)
    Half-Life from Model Lake : 1.951E+011  hours   (8.128E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       2.6e-005        4.37         1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

    Click to predict properties on the Chemicalize site


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