ChemSpider 2D Image | 5-(Chloromethyl)-3-(4-isopropylphenyl)-1,2,4-oxadiazole | C12H13ClN2O

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

  • Molecular FormulaC12H13ClN2O
  • Average mass236.697 Da
  • Monoisotopic mass236.071640 Da
  • ChemSpider ID4143358

More details:

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

1,2,4-Oxadiazole, 5-(chloromethyl)-3-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
435303-32-5 [RN]
5-(Chlormethyl)-3-(4-isopropylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(Chloromethyl)-3-(4-isopropylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(Chlorométhyl)-3-(4-isopropylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
MFCD06655391 [MDL number]
5-(chloromethyl)-3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazole
ST-9140

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

ZINC04205553 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 340.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 159.5±30.7 °C
Index of Refraction: 1.540
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.81
ACD/KOC (pH 5.5): 2117.08
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.81
ACD/KOC (pH 7.4): 2117.08
Polar Surface Area: 39 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  17.78
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5781
   Biowin2 (Non-Linear Model)     :   0.1641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0227
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1919
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 7.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7057 E-12 cm3/molecule-sec
      Half-Life =     0.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5677
      Log Koc:  3.754 

 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 = 2.183 (BCF = 152.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      663.9  hours   (27.66 days)
    Half-Life from Model Lake :       7372  hours   (307.1 days)

 Removal In Wastewater Treatment:
    Total removal:              19.80  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.727           24           1000       
   Water     17.1            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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