ChemSpider 2D Image | 2-(Chloromethyl)-5-phenyl-1,3,4-oxadiazole | C9H7ClN2O

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

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID278623

More details:

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

1,3,4-Oxadiazole, 2-(chloromethyl)-5-phenyl- [ACD/Index Name]
2-(Chlormethyl)-5-phenyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5-phenyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(Chlorométhyl)-5-phényl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
33575-83-6 [RN]
MFCD00466332 [MDL number]
T5NN DOJ C1G ER [WLN]
[33575-83-6] [RN]
[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]benzene
2-(chloromethyl)-5-phenyl-1, 3, 4-oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4142/0176503 [DBID]
BAS 00758909 [DBID]
CCRIS 4693 [DBID]
Enamine_005035 [DBID]
MLS000564019 [DBID]
NSC235938 [DBID]
SMR000175986 [DBID]
ZINC00347152 [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: 0.80
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.72
ACD/KOC (pH 5.5): 202.62
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.72
ACD/KOC (pH 7.4): 202.62
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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  2447
       log Kow used: 1.50 (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 :   8.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.956
      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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 6.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  2.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.000177 

 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): 0.00724 (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 = 0.454 (BCF = 2.843)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9554  hours   (398.1 days)
    Half-Life from Model Lake : 1.043E+005  hours   (4348 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.638           33.2         1000       
   Water     36.1            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 926 hr

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