ChemSpider 2D Image | 3-(chloromethyl)-5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazole | C8H8ClN3O2

3-(chloromethyl)-5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazole

  • Molecular FormulaC8H8ClN3O2
  • Average mass213.621 Da
  • Monoisotopic mass213.030502 Da
  • ChemSpider ID2017446

More details:

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

1,2,4-Oxadiazole, 3-(chloromethyl)-5-(3,5-dimethyl-4-isoxazolyl)- [ACD/Index Name]
175205-42-2 [RN]
3-(Chlormethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(Chloromethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(Chlorométhyl)-5-(3,5-diméthyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-(chloromethyl)-5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazole
3-(CHLOROMETHYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-1,2,4-OXADIAZOLE
[175205-42-2] [RN]
1,2,4-OXADIAZOLE,3-(CHLOROMETHYL)-5-(3,5-DIMETHYL-4-ISOXAZOLYL)-
3-(chloromethyl)-5-(dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00052098 [DBID]
ZINC00164998 [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: 374.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 180.0±30.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.84
    ACD/KOC (pH 5.5): 151.96
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.84
    ACD/KOC (pH 7.4): 151.96
    Polar Surface Area: 65 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 160.2±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0005 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):  1588
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5313.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.824E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.3267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0705
 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):  0.0667 Pa (0.0005 mm Hg)
  Log Koa (Koawin est  ): 8.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-005 
       Octanol/air (Koa) model:  2.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7269 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1704
      Log Koc:  3.231 

 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 = 0.535 (BCF = 3.427)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.529E+004  hours   (3971 days)
    Half-Life from Model Lake :  1.04E+006  hours   (4.332E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  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       0.0918          18.7         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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