ChemSpider 2D Image | 2-(Chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole | C10H7Cl2NO

2-(Chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole

  • Molecular FormulaC10H7Cl2NO
  • Average mass228.075 Da
  • Monoisotopic mass226.990463 Da
  • ChemSpider ID644058

More details:

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

2-(Chlormethyl)-5-(4-chlorphenyl)-1,3-oxazol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole [ACD/IUPAC Name]
2-(Chlorométhyl)-5-(4-chlorophényl)-1,3-oxazole [French] [ACD/IUPAC Name]
64640-12-6 [RN]
Oxazole, 2-(chloromethyl)-5-(4-chlorophenyl)- [ACD/Index Name]
2-(CHLOROMETHYL)-5-(4-CHLOROPHENYL) OXAZOLE
2-(CHLOROMETHYL)-5-(4-CHLOROPHENYL)1,3-OXAZOLE
2-(chloromethyl)-5-(4-chlorophenyl)oxazole
2-chloromethyl-5-(4-chloro-phenyl)-oxazole
6938-17-6 [RN]
More...

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

ZINC00163037 [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: 328.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 152.4±23.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 144.98
    ACD/KOC (pH 5.5): 1226.49
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 144.98
    ACD/KOC (pH 7.4): 1226.49
    Polar Surface Area: 26 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 170.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  37.09
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.462E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3452
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0653
 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):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 8.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.00803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9060 E-12 cm3/molecule-sec
      Half-Life =     1.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.718E+004
      Log Koc:  4.235 

 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 = 1.937 (BCF = 86.45)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5670  hours   (236.2 days)
    Half-Life from Model Lake : 6.198E+004  hours   (2582 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.498           28.8         1000       
   Water     15.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.919           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement