ChemSpider 2D Image | 2-Methyl-5-chlorobenzoxazole | C8H6ClNO

2-Methyl-5-chlorobenzoxazole

  • Molecular FormulaC8H6ClNO
  • Average mass167.592 Da
  • Monoisotopic mass167.013794 Da
  • ChemSpider ID27434

More details:

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

19219-99-9 [RN]
242-888-4 [EINECS]
2-Methyl-5-chlorobenzoxazole
5-Chlor-2-methyl-1,3-benzoxazol [German] [ACD/IUPAC Name]
5-Chloro-2-methyl-1,3-benzoxazole [ACD/IUPAC Name]
5-Chloro-2-méthyl-1,3-benzoxazole [French] [ACD/IUPAC Name]
5-Chloro-2-methylbenzoxazole
Benzoxazole, 5-chloro-2-methyl- [ACD/Index Name]
[19219-99-9] [RN]
167415-27-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

404500_ALDRICH [DBID]
BRN 0120800 [DBID]
CCRIS 4693 [DBID]
NSC 26192 [DBID]
NSC26192 [DBID]
ZINC00395561 [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: 241.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.9±3.0 kJ/mol
    Flash Point: 99.9±19.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.10
    ACD/KOC (pH 5.5): 597.66
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 53.10
    ACD/KOC (pH 7.4): 597.66
    Polar Surface Area: 26 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 127.8±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  206.4
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -4.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5400
   Biowin2 (Non-Linear Model)     :   0.3080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 7.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  8.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.000695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4326 E-12 cm3/molecule-sec
      Half-Life =     1.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.541 (BCF = 34.75)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1350  hours   (56.25 days)
    Half-Life from Model Lake : 1.484E+004  hours   (618.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.02  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.866           34.5         1000       
   Water     18.7            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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