ChemSpider 2D Image | MFCD00705606 | C18H19Cl2NO2

MFCD00705606

  • Molecular FormulaC18H19Cl2NO2
  • Average mass352.255 Da
  • Monoisotopic mass351.079285 Da
  • ChemSpider ID1304622

More details:

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

4-(2,4-Dichlorophenoxy)-N-(2,5-dimethylphenyl)butanamide [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-N-(2,5-diméthylphényl)butanamide [French] [ACD/IUPAC Name]
4-(2,4-DICHLORO-PHENOXY)-N-(2,5-DIMETHYL-PHENYL)-BUTYRAMIDE
4-(2,4-Dichlorphenoxy)-N-(2,5-dimethylphenyl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(2,4-dichlorophenoxy)-N-(2,5-dimethylphenyl)- [ACD/Index Name]
MFCD00705606
300825-81-4 [RN]

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

ZINC01886734 [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: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6820.98
ACD/KOC (pH 5.5): 19313.04
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6821.42
ACD/KOC (pH 7.4): 19314.27
Polar Surface Area: 38 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 280.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  0.2431
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6664
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7455  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2788
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5965
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  26.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4593 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.643E+004
      Log Koc:  4.216 

 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 = 3.260 (BCF = 1822)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.488E+007  hours   (1.454E+006 days)
    Half-Life from Model Lake : 3.806E+008  hours   (1.586E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.000858        4.11         1000       
   Water     2.69            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.7            3.89e+004    0          
     Persistence Time: 9.68e+003 hr

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