ChemSpider 2D Image | 6-Chloro-2,1-benzoxazol-3(1H)-one | C7H4ClNO2

6-Chloro-2,1-benzoxazol-3(1H)-one

  • Molecular FormulaC7H4ClNO2
  • Average mass169.565 Da
  • Monoisotopic mass168.993057 Da
  • ChemSpider ID9621421

More details:

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

2,1-Benzisoxazol-3(1H)-one, 6-chloro- [ACD/Index Name]
344779-30-2 [RN]
6-Chlor-2,1-benzoxazol-3(1H)-on [German] [ACD/IUPAC Name]
6-chloro-1,3-dihydro-2,1-benzoxazol-3-one
6-Chloro-2,1-benzoxazol-3(1H)-one [ACD/IUPAC Name]
6-Chloro-2,1-benzoxazol-3(1H)-one [French] [ACD/IUPAC Name]
6-chlorobenzo[c]isoxazol-3(1H)-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 272.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.7±27.9 °C
Index of Refraction: 1.603
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.03
ACD/KOC (pH 5.5): 505.57
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.03
ACD/KOC (pH 7.4): 505.57
Polar Surface Area: 38 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 114.0±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000234  (Modified Grain method)
    Subcooled liquid VP: 0.000991 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):  1.965e+005
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9606e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5554
   Biowin2 (Non-Linear Model)     :   0.2224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2273
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6009
 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):  0.132 Pa (0.000991 mm Hg)
  Log Koa (Koawin est  ): 4.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  7.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  5.93E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5175 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.71
      Log Koc:  1.885 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3667  hours   (152.8 days)
    Half-Life from Model Lake : 4.011E+004  hours   (1671 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.201           2.31         1000       
   Water     54.4            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 568 hr

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