ChemSpider 2D Image | 5-Chlorobenzofurazan 1-oxide | C6H3ClN2O2

5-Chlorobenzofurazan 1-oxide

  • Molecular FormulaC6H3ClN2O2
  • Average mass170.553 Da
  • Monoisotopic mass169.988312 Da
  • ChemSpider ID123661

More details:

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

17348-69-5 [RN]
1-Oxyde de 5-chloro-2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole, 5-chloro-, 1-oxide [ACD/Index Name]
5-Chlor-2,1,3-benzoxadiazol-1-oxid [German] [ACD/IUPAC Name]
5-Chloro-2,1,3-benzoxadiazol-1-ium-1-olate
5-Chloro-2,1,3-benzoxadiazole 1-oxide [ACD/IUPAC Name]
5-Chlorobenzofurazan 1-oxide
5-Chlorobenzofuroxan
MFCD00068063 [MDL number]
T56 BNONJ GG [WLN]
More...

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

A2304/0097119 [DBID]
NSC368685 [DBID]
ZINC00161245 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 287.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 127.4±25.1 °C
Index of Refraction: 1.702
Molar Refractivity: 38.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.36
ACD/KOC (pH 5.5): 321.44
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.43
ACD/KOC (pH 7.4): 322.52
Polar Surface Area: 51 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 100.6±7.0 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000927 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):  1047
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7922e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4834
   Biowin2 (Non-Linear Model)     :   0.1911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2326
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.124 Pa (0.000927 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000876 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4711 E-12 cm3/molecule-sec
      Half-Life =     1.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.1
      Log Koc:  2.461 

 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 = 0.888 (BCF = 7.73)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.251E+004  hours   (938 days)
    Half-Life from Model Lake : 2.457E+005  hours   (1.024E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.265           39.7         1000       
   Water     23.4            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.097           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


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