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ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N-(3,5-dichlorophenyl)butanamide | C17H16Cl3NO2

4-(4-Chloro-2-methylphenoxy)-N-(3,5-dichlorophenyl)butanamide

  • Molecular FormulaC17H16Cl3NO2
  • Average mass372.673 Da
  • Monoisotopic mass371.024658 Da
  • ChemSpider ID3729274

More details:

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

4-(4-Chlor-2-methylphenoxy)-N-(3,5-dichlorphenyl)butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-(3,5-dichlorophenyl)butanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-(3,5-dichlorophényl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-(3,5-dichlorophenyl)- [ACD/Index Name]

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

ZINC06270462 [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: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14559.60
ACD/KOC (pH 5.5): 33233.02
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14559.58
ACD/KOC (pH 7.4): 33232.98
Polar Surface Area: 38 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 276.0±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.04983
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.478E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -9.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4196
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6270
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5955 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.61E+004
      Log Koc:  4.207 

 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 = 3.769 (BCF = 5877)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.357E+007  hours   (2.232E+006 days)
    Half-Life from Model Lake : 5.844E+008  hours   (2.435E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000702        7.42         1000       
   Water     1.47            4.32e+003    1000       
   Soil      63.9            8.64e+003    1000       
   Sediment  34.6            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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