ChemSpider 2D Image | CBIO | C7H4ClNO2

CBIO

  • Molecular FormulaC7H4ClNO2
  • Average mass169.565 Da
  • Monoisotopic mass168.993057 Da
  • ChemSpider ID2062027

More details:

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

1,2-Benzisoxazol-3(2H)-one, 6-chloro- [ACD/Index Name]
61977-29-5 [RN]
6-Chlor-1,2-benzoxazol-3(2H)-on [German] [ACD/IUPAC Name]
6-chloro-1,2-benzisoxazol-3(2h)-one
6-Chloro-1,2-benzisoxazol-3-ol
6-Chloro-1,2-benzoxazol-3(2H)-one [ACD/IUPAC Name]
6-Chloro-1,2-benzoxazol-3(2H)-one [French] [ACD/IUPAC Name]
6-Chloro-3-hydroxy-1,2-benzisoxazole
6-Chloro-3-hydroxybenzisoxazole
6-Chlorobenzo[D]Isoxazol-3-Ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00075896 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 336.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 157.4±22.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 46 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 109.9±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000299 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):  1.061e+004
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -6.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.531
      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):  0.0399 Pa (0.000299 mm Hg)
  Log Koa (Koawin est  ): 7.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  8.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00271 
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.000667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1440 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 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): 0.00435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.9
      Log Koc:  2.398 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+005  hours   (5554 days)
    Half-Life from Model Lake : 1.454E+006  hours   (6.059E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0606          3.96         1000       
   Water     43.2            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 913 hr

    Click to predict properties on the Chemicalize site


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