ChemSpider 2D Image | 3-Phenyl-5-chloromethyl-1,2,4-oxadiazole | C9H7ClN2O

3-Phenyl-5-chloromethyl-1,2,4-oxadiazole

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID837425

More details:

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

1,2,4-Oxadiazole, 5-(chloromethyl)-3-phenyl- [ACD/Index Name]
1822-94-2 [RN]
3-Phenyl-5-chloromethyl-1,2,4-oxadiazole
5-(Chlormethyl)-3-phenyl-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(CHLOROMETHYL)-3-PHENYL-1,2,4-OXADIAZOLE [ACD/IUPAC Name]
5-(Chlorométhyl)-3-phényl-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-Chloromethyl-3-phenyl-[1,2,4]oxadiazole
[1822-94-2] [RN]
2(1H)-Quinoxalinone,3-amino-
3-aminoquinoxalin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00512786 [DBID]
CCRIS 4693 [DBID]
ZINC00580813 [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: 316.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.5±28.4 °C
Index of Refraction: 1.561
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.74
ACD/KOC (pH 5.5): 450.20
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.74
ACD/KOC (pH 7.4): 450.20
Polar Surface Area: 39 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 151.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00016  (Modified Grain method)
    Subcooled liquid VP: 0.000846 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):  518.5
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.902E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -4.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6716
   Biowin2 (Non-Linear Model)     :   0.5477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1196
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5551
 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):  0.113 Pa (0.000846 mm Hg)
  Log Koa (Koawin est  ): 6.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00096 
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7423 E-12 cm3/molecule-sec
      Half-Life =     1.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1150
      Log Koc:  3.061 

 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 = 1.061 (BCF = 11.52)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1167  hours   (48.61 days)
    Half-Life from Model Lake : 1.284E+004  hours   (535.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            33.2         1000       
   Water     24.8            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 956 hr

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