ChemSpider 2D Image | 3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]-1-propanol | C10H12N2O3S

3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]-1-propanol

  • Molecular FormulaC10H12N2O3S
  • Average mass240.279 Da
  • Monoisotopic mass240.056870 Da
  • ChemSpider ID1684554

More details:

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

1-Propanol, 3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]- [ACD/Index Name]
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]-1-propanol [ACD/IUPAC Name]
3-[(1,1-Dioxydo-1,2-benzothiazol-3-yl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(3-hydroxypropyl)amino]-1??,2-benzothiazole-1,1-dione
68287-29-6 [RN]
1-propanol, 3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]
3-((3-Hydroxypropyl)amino)benzo[d]isothiazole 1,1-dioxide
3-(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-ylamino)-propan-1-ol
3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-1-propanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1298/0058990 [DBID]
AG-205/36871063 [DBID]
BAS 01367684 [DBID]
ZINC02903428 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 471.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 239.2±29.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 60.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.00
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.21
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.21
    Polar Surface Area: 87 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 163.6±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  9.967e+004
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2896.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7919
   Biowin2 (Non-Linear Model)     :   0.6714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8282  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3396
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6651
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 9.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.000891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.0666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1764 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.4
      Log Koc:  2.023 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.302E+008  hours   (2.626E+007 days)
    Half-Life from Model Lake : 6.875E+009  hours   (2.865E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000282        3.2          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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