ChemSpider 2D Image | 2-Chloro-1,3-benzoxazol-6-ol | C7H4ClNO2

2-Chloro-1,3-benzoxazol-6-ol

  • Molecular FormulaC7H4ClNO2
  • Average mass169.565 Da
  • Monoisotopic mass168.993057 Da
  • ChemSpider ID11637436

More details:






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

2-Chlor-1,3-benzoxazol-6-ol [German] [ACD/IUPAC Name]
2-Chloro-1,3-benzoxazol-6-ol [ACD/IUPAC Name]
2-Chloro-1,3-benzoxazol-6-ol [French] [ACD/IUPAC Name]
6-Benzoxazolol, 2-chloro- [ACD/Index Name]
256519-02-5 [RN]
2-chloro-6-hydroxybenzo[d]oxazole
2-CHLOROBENZO[D]OXAZOL-6-OL
MFCD11040219

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.0 g/cm3
Boiling Point: 281.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 54.1±0.0 kJ/mol
Flash Point: 123.9±0.0 °C
Index of Refraction: 1.674
Molar Refractivity: 41.3±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.94
ACD/KOC (pH 5.5): 327.57
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.51
ACD/KOC (pH 7.4): 292.93
Polar Surface Area: 46 Å2
Polarizability: 16.4±0.0 10-24cm3
Surface Tension: 63.3±0.0 dyne/cm
Molar Volume: 109.9±0.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  5794
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6766.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -8.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6002
   Biowin2 (Non-Linear Model)     :   0.3761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3027
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2282
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 10.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  0.00859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1314 E-12 cm3/molecule-sec
      Half-Life =     0.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00101 (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 = 0.750 (BCF = 5.62)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+007  hours   (5.994E+005 days)
    Half-Life from Model Lake : 1.569E+008  hours   (6.539E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000532        18.2         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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