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ChemSpider 2D Image | 6-Methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol | C9H13BN2O3S2

6-Methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol

  • Molecular FormulaC9H13BN2O3S2
  • Average mass272.152 Da
  • Monoisotopic mass272.046051 Da
  • ChemSpider ID150207

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

6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
6-Methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol [ACD/IUPAC Name]
6-Methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol [German] [ACD/IUPAC Name]
6-Méthyl-2-(propylsulfonyl)thiéno[3,2-d][1,2,3]diazaborinin-1(2H)-ol [French] [ACD/IUPAC Name]
Thieno(3,2-d)(1,2,3)diazaborine, 1,2-dihydro-1-hydroxy-6-methyl-2-(propylsulfonyl)-
Thieno[3,2-d][1,2,3]diazaborine, 1,2-dihydro-1-hydroxy-6-methyl-2-(propylsulfonyl)- [ACD/Index Name]
1,2-Dihydro-1-hydroxy-6-methyl-2-(propanesulfonyl)-thieno(3,2D)(1,2,3)-diazaborine
1-hydroxy-6-methyl-2-propylsulfonylthieno[3,2-d]diazaborinine
22959-81-5 [RN]
67398-03-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-942/13331208 [DBID]
SA 84474 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 464.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 234.6±29.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #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: 107 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 191.3±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  344.3
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2216.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7885
   Biowin2 (Non-Linear Model)     :   0.6525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1239
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3266
 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-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.6476 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.6
      Log Koc:  2.987 

 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 = 0.844 (BCF = 6.986)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+010  hours   (9.188E+008 days)
    Half-Life from Model Lake : 2.406E+011  hours   (1.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.84e-006       1.32         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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