Found 1 result

Search term: WRCSAZZSHLSFDO-UHFFFAOYAW (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[3-(2,4-Dichlorophenoxy)propyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole | C18H16Cl2N2O3

2-[3-(2,4-Dichlorophenoxy)propyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC18H16Cl2N2O3
  • Average mass379.237 Da
  • Monoisotopic mass378.053802 Da
  • ChemSpider ID1404698

More details:

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

1,3,4-Oxadiazole, 2-[3-(2,4-dichlorophenoxy)propyl]-5-(4-methoxyphenyl)- [ACD/Index Name]
2-[3-(2,4-Dichlorophenoxy)propyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[3-(2,4-Dichlorophénoxy)propyl]-5-(4-méthoxyphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[3-(2,4-Dichlorphenoxy)propyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2,4-dichloro-1-{3-[5-(4-methoxyphenyl)(1,3,4-oxadiazol-2-yl)]propoxy}benzene
2-[3-(2,4-Dichloro-phenoxy)-propyl]-5-(4-methoxy-phenyl)-[1,3,4]oxadiazole
4-{5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl}phenyl methyl ether
671793-97-8 [RN]
AC1LX1OX
AGN-PC-0K95WU
More...

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

AN-329/42342471 [DBID]
ZINC02136157 [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: 536.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 278.1±32.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4092.98
    ACD/KOC (pH 5.5): 13399.59
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4092.98
    ACD/KOC (pH 7.4): 13399.59
    Polar Surface Area: 57 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 289.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.3037
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -8.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5206
   Biowin2 (Non-Linear Model)     :   0.2085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7568  (months      )
   Biowin4 (Primary Survey Model) :   3.0556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0878
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4298
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  6.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2027 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.819E+004
      Log Koc:  4.834 

 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 = 3.025 (BCF = 1060)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+007  hours   (7.905E+005 days)
    Half-Life from Model Lake :  2.07E+008  hours   (8.623E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0074          7.5          1000       
   Water     6.89            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement