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Search term: CSCSSBBNBIBLEW-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[3-(4-Bromophenoxy)-2-hydroxypropyl]-1,2-benzothiazol-3(2H)-one 1,1-dioxide | C16H14BrNO5S

2-[3-(4-Bromophenoxy)-2-hydroxypropyl]-1,2-benzothiazol-3(2H)-one 1,1-dioxide

  • Molecular FormulaC16H14BrNO5S
  • Average mass412.255 Da
  • Monoisotopic mass410.977600 Da
  • ChemSpider ID2183787

More details:

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

1,1-Dioxyde de 2-[3-(4-bromophénoxy)-2-hydroxypropyl]-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-, 1,1-dioxide [ACD/Index Name]
2-[3-(4-Bromophenoxy)-2-hydroxypropyl]-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
2-[3-(4-Bromphenoxy)-2-hydroxypropyl]-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-[3-(4-bromophenoxy)-2-hydroxypropyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

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

CDS1_001914 [DBID]
ChemDiv1_008314 [DBID]
DivK1c_002954 [DBID]
MLS000111892 [DBID]
SMR000107811 [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: 621.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 329.5±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.06
ACD/KOC (pH 5.5): 434.93
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.06
ACD/KOC (pH 7.4): 434.93
Polar Surface Area: 92 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 249.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-014  (Modified Grain method)
    Subcooled liquid VP: 5.18E-012 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):  2.818
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.974 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.255E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.2392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2696
 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):  6.91E-010 Pa (5.18E-012 mm Hg)
  Log Koa (Koawin est  ): 16.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+003 
       Octanol/air (Koa) model:  3.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6740 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.8
      Log Koc:  2.294 

 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 = 0.371 (BCF = 2.351)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+012  hours   (1.651E+011 days)
    Half-Life from Model Lake : 4.323E+013  hours   (1.801E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000712        5.88         1000       
   Water     19.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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