ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamide | C21H23ClN2O3

2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamide

  • Molecular FormulaC21H23ClN2O3
  • Average mass386.872 Da
  • Monoisotopic mass386.139709 Da
  • ChemSpider ID20705403

More details:

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

2-(4-Chlor-3,5-dimethylphenoxy)-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N-[4-(1-pyrrolidinylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-[4-(pyrrolidine-1-carbonyl)-phenyl]-acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(pyrrolidinylcarbonyl)phenyl]acetamide
940456-65-5 [RN]
AGN-PC-01CY7W
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 634.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.5±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 436.05
    ACD/KOC (pH 5.5): 2697.65
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 436.05
    ACD/KOC (pH 7.4): 2697.64
    Polar Surface Area: 59 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 302.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-012  (Modified Grain method)
    Subcooled liquid VP: 6.28E-010 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):  1.008
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0425
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8214  (months      )
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2764
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2941
 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):  8.37E-008 Pa (6.28E-010 mm Hg)
  Log Koa (Koawin est  ): 14.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.8 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4913 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6633
      Log Koc:  3.822 

 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 = 2.513 (BCF = 325.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+009  hours   (1.153E+008 days)
    Half-Life from Model Lake :  3.02E+010  hours   (1.258E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00412         3.15         1000       
   Water     8.49            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement