Found 2009 results

Search term: C18H16Cl2N2O2 (Found by molecular formula)
ChemSpider 2D Image | 2-[3-(2,4-Dichlorophenoxy)propyl]-5-(2-methylphenyl)-1,3,4-oxadiazole | C18H16Cl2N2O2

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

  • Molecular FormulaC18H16Cl2N2O2
  • Average mass363.238 Da
  • Monoisotopic mass362.058868 Da
  • ChemSpider ID1404701

More details:

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

1,3,4-Oxadiazole, 2-[3-(2,4-dichlorophenoxy)propyl]-5-(2-methylphenyl)- [ACD/Index Name]
2-[3-(2,4-Dichlorophenoxy)propyl]-5-(2-methylphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[3-(2,4-Dichlorophénoxy)propyl]-5-(2-méthylphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[3-(2,4-Dichlorphenoxy)propyl]-5-(2-methylphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2,4-dichloro-1-{3-[5-(2-methylphenyl)(1,3,4-oxadiazol-2-yl)]propoxy}benzene
2,4-dichlorophenyl 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]propyl ether
2-[3-(2,4-Dichloro-phenoxy)-propyl]-5-o-tolyl-[1,3,4]oxadiazole
671794-13-1 [RN]
LNMOGPCMPKWZCS-UHFFFAOYSA-N
MFCD04220767

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

AN-329/42342512 [DBID]
ZINC02136160 [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: 520.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 268.7±32.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4584.17
    ACD/KOC (pH 5.5): 14531.94
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4584.17
    ACD/KOC (pH 7.4): 14531.94
    Polar Surface Area: 48 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 281.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  0.152
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4510
   Biowin2 (Non-Linear Model)     :   0.0585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7754  (months      )
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0188
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9000
 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):  1.05E-005 Pa (7.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2991 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.584E+005
      Log Koc:  5.200 

 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 = 3.384 (BCF = 2423)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.963E+005  hours   (4.151E+004 days)
    Half-Life from Model Lake : 1.087E+007  hours   (4.529E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0404          11.5         1000       
   Water     5.32            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  30.7            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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