ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]acetamide | C22H24ClN3O5

2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]acetamide

  • Molecular FormulaC22H24ClN3O5
  • Average mass445.896 Da
  • Monoisotopic mass445.140442 Da
  • ChemSpider ID12236863

More details:

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

2-(4-Chlor-3,5-dimethylphenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]acetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N-[4-(3,4-diéthoxyphényl)-1,2,5-oxadiazol-3-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]- [ACD/Index Name]
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-[4-(3,4-diethoxy-phenyl)-furazan-3-yl]-acetamide
880408-04-8 [RN]
N-[4-(3,4-diethoxyphenyl)(1,2,5-oxadiazol-3-yl)]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.581
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1835.81
    ACD/KOC (pH 5.5): 7548.19
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1833.75
    ACD/KOC (pH 7.4): 7539.74
    Polar Surface Area: 96 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 351.0±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.97E-011 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):  0.01198
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0681
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6289  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3771
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9019
 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):  7.96E-009 Pa (5.97E-011 mm Hg)
  Log Koa (Koawin est  ): 18.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  377 
       Octanol/air (Koa) model:  2.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9963 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.228E+004
      Log Koc:  4.718 

 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 = 3.917 (BCF = 8260)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.353E+011  hours   (1.814E+010 days)
    Half-Life from Model Lake : 4.749E+012  hours   (1.979E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       7.88e-005       2.67         1000       
   Water     1.2             4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  38.2            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement