ChemSpider 2D Image | 2-(Chloromethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole | C10H9ClN2O2

2-(Chloromethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC10H9ClN2O2
  • Average mass224.644 Da
  • Monoisotopic mass224.035248 Da
  • ChemSpider ID2015950

More details:

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

1,3,4-Oxadiazole, 2-(chloromethyl)-5-(4-methoxyphenyl)- [ACD/Index Name]
2-(Chlormethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(Chlorométhyl)-5-(4-méthoxyphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
24023-71-0 [RN]
[24023-71-0] [RN]
1-[5-(chloromethyl)(1,3,4-oxadiazol-2-yl)]-4-methoxybenzene
2-(CHLOROMETHYL)-5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE [ACD/IUPAC Name]
287197-95-9 [RN]
2-Chlorodec-1-ene
More...

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

CCRIS 4693 [DBID]
ZINC00163120 [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: 354.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 168.4±30.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.72
    ACD/KOC (pH 5.5): 283.31
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.72
    ACD/KOC (pH 7.4): 283.31
    Polar Surface Area: 48 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 175.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-006  (Modified Grain method)
    Subcooled liquid VP: 4.88E-005 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):  1457
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.973E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -6.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.5533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5308
 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):  0.00651 Pa (4.88E-005 mm Hg)
  Log Koa (Koawin est  ): 8.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000461 
       Octanol/air (Koa) model:  4.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.00359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5470 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  818.2
      Log Koc:  2.913 

 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 = 0.516 (BCF = 3.281)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+005  hours   (7226 days)
    Half-Life from Model Lake : 1.892E+006  hours   (7.884E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0536          12.5         1000       
   Water     31.9            900          1000       
   Soil      67.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement