ChemSpider 2D Image | 5H-Benzo[b]arsindol-5-ol 5-oxide | C12H9AsO2

5H-Benzo[b]arsindol-5-ol 5-oxide

  • Molecular FormulaC12H9AsO2
  • Average mass260.120 Da
  • Monoisotopic mass259.981842 Da
  • ChemSpider ID72065

More details:

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

5H-Benz[b]arsindole, 5-hydroxy-, 5-oxide [ACD/Index Name]
5H-Benzo[b]arsindol-5-ol 5-oxide [ACD/IUPAC Name]
5H-Benzo[b]arsindol-5-ol-5-oxid [German] [ACD/IUPAC Name]
5-Oxyde de -5H-benzo[b]arsindol-5-ol [French] [ACD/IUPAC Name]
4-27-00-09764 [Beilstein]
5687-22-9 [RN]
5H-Benz(b)arsindole, 5-hydroxy-, 5-oxide (9CI)
5H-Dibenzarsole, 5-hydroxy-, 5-oxide
5H-Dibenzarsole, 5-hydroxy-, 5-oxide (8CI)
9-Arsafluoreninic acid
More...

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

BRN 0153679 [DBID]
NSC 10865 [DBID]
NSC10865 [DBID]

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

Density:
Boiling Point: 525.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 224.4±20.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 37 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-008  (Modified Grain method)
    Subcooled liquid VP: 4.85E-007 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):  21.26
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631.33 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]:  5.345E-010 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)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.3351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0040
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  6.47E-005 Pa (4.85E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9147 E-12 cm3/molecule-sec
      Half-Life =     1.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.866E+004
      Log Koc:  4.457 

 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 = 1.455 (BCF = 28.49)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.767E+006  hours   (7.361E+004 days)
    Half-Life from Model Lake : 1.927E+007  hours   (8.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0121          37.1         1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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