ChemSpider 2D Image | 5-chloro-2-o-tolyl-benzooxazole | C14H10ClNO

5-chloro-2-o-tolyl-benzooxazole

  • Molecular FormulaC14H10ClNO
  • Average mass243.688 Da
  • Monoisotopic mass243.045090 Da
  • ChemSpider ID610310

More details:

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

5-Chlor-2-(2-methylphenyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
5-Chloro-2-(2-methylphenyl)-1,3-benzoxazole [ACD/IUPAC Name]
5-Chloro-2-(2-méthylphényl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
5-chloro-2-o-tolyl-benzooxazole
Benzoxazole, 5-chloro-2-(2-methylphenyl)- [ACD/Index Name]
305361-65-3 [RN]
38002-61-8 [RN]
5-chloro-2-(2-methylphenyl)benzoxazole
5-chloro-2-(o-tolyl)-1,3-benzoxazole
6044-20-8 [RN]
More...

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

A2055/0086429 [DBID]
BAS 01355045 [DBID]
BIM-0003780.P001 [DBID]
CBMicro_003596 [DBID]
EU-0018694 [DBID]
MLS000523446 [DBID]
SMR000122519 [DBID]
ZINC00079980 [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: 347.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 163.7±23.2 °C
    Index of Refraction: 1.631
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1459.04
    ACD/KOC (pH 5.5): 6403.78
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1459.04
    ACD/KOC (pH 7.4): 6403.78
    Polar Surface Area: 26 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 193.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.12E-005 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):  2.612
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -5.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.1312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6060
 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):  0.00549 Pa (4.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000546 
       Octanol/air (Koa) model:  0.00652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8323 E-12 cm3/molecule-sec
      Half-Life =     1.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+005
      Log Koc:  5.003 

 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 = 2.899 (BCF = 792.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+004  hours   (883.6 days)
    Half-Life from Model Lake : 2.315E+005  hours   (9645 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.205           29.1         1000       
   Water     10.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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