ChemSpider 2D Image | 5-Chloro-2-(4-chlorophenyl)benzoxazole | C13H7Cl2NO

5-Chloro-2-(4-chlorophenyl)benzoxazole

  • Molecular FormulaC13H7Cl2NO
  • Average mass264.107 Da
  • Monoisotopic mass262.990479 Da
  • ChemSpider ID477299

More details:

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

5-Chlor-2-(4-chlorphenyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophenyl)-1,3-benzoxazole [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophényl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophenyl)benzoxazole
Benzoxazole, 5-chloro-2-(4-chlorophenyl)- [ACD/Index Name]
2-(4-chlorobenzyl)-5-chlorobenzo[d]oxazole
5-Chloro-2-(4-chloro-phenyl)-benzooxazole
955-77-1 [RN]
BENZOXAZOLE, 5-CHLORO-2-(4-CHLOROPHENYL)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 354.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 168.2±22.3 °C
Index of Refraction: 1.650
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3145.61
ACD/KOC (pH 5.5): 11098.18
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3145.61
ACD/KOC (pH 7.4): 11098.18
Polar Surface Area: 26 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 188.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  1.66
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.810E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2570
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2023  (months      )
   Biowin4 (Primary Survey Model) :   3.1360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0037
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6365
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 10.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6503 E-12 cm3/molecule-sec
      Half-Life =     2.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.871E+004
      Log Koc:  4.994 

 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 = 2.974 (BCF = 942)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+004  hours   (1367 days)
    Half-Life from Model Lake : 3.581E+005  hours   (1.492E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.103           55.2         1000       
   Water     7.45            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement