ChemSpider 2D Image | 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL | C14H13BN2O3S

2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

  • Molecular FormulaC14H13BN2O3S
  • Average mass300.141 Da
  • Monoisotopic mass300.074005 Da
  • ChemSpider ID422598

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

2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
2,3,1-Benzodiazaborine, 1,2-dihydro-1-hydroxy-2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
2-[(4-Methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol [French] [ACD/IUPAC Name]
1,2-dihydro-1-hydroxy-2-(4-methylbenzenesulfonyl)-2,3,1,-benzodiazaborine
1,2-Dihydro-1-hydroxy-3-(4-methylphenylsulfonyl)-2,4,1-benzo[e]diazaborine
2-(4-methylbenzenesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol
2-[(4-methylbenzene)sulfonyl]-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol
22959-81-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS097097 [DBID]
AIDS-097097 [DBID]
  • Miscellaneous
    • Chemical Class:

      A organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. ChEBI CHEBI:83945

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 259.0±28.2 °C
Index of Refraction: 1.630
Molar Refractivity: 81.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#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: 78 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 229.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-011  (Modified Grain method)
    Subcooled liquid VP: 1.89E-009 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):  94.42
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.85 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]:  1.217E-013 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)         :   0.6593
   Biowin2 (Non-Linear Model)     :   0.3371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2660
 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):  2.52E-007 Pa (1.89E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.9 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9302 E-12 cm3/molecule-sec
      Half-Life =     1.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+005
      Log Koc:  5.040 

 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 = 1.205 (BCF = 16.05)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.334E+009  hours   (3.472E+008 days)
    Half-Life from Model Lake : 9.091E+010  hours   (3.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000623        32.4         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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