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Search term: MF = 'C_{14}H_{10}N_{2}O_{4}S'
ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-1,2-benzothiazol-3-amine 1,1-dioxide | C14H10N2O4S

N-(1,3-Benzodioxol-5-yl)-1,2-benzothiazol-3-amine 1,1-dioxide

  • Molecular FormulaC14H10N2O4S
  • Average mass302.305 Da
  • Monoisotopic mass302.036133 Da
  • ChemSpider ID1009315

More details:

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

1,1-Dioxyde de N-(1,3-benzodioxol-5-yl)-1,2-benzothiazol-3-amine [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3-amine, N-1,3-benzodioxol-5-yl-, 1,1-dioxide [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-1,2-benzothiazol-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-1,2-benzothiazol-3-amine 1,1-dioxide [ACD/IUPAC Name]
3-(2H-benzo[d]1,3-dioxolan-5-ylamino)benzo[d]1,2-thiazoline-1,1-dione
691369-36-5 [RN]
Benzo[1,3]dioxol-5-yl-(1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-amine
N-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
N-1,3-benzodioxol-5-yl-1,2-benzisothiazol-3-amine 1,1-dioxide

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

ASN 13689603 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 504.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.0±32.9 °C
    Index of Refraction: 1.743
    Molar Refractivity: 75.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.00
    ACD/KOC (pH 5.5): 286.35
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.00
    ACD/KOC (pH 7.4): 286.35
    Polar Surface Area: 85 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 67.3±7.0 dyne/cm
    Molar Volume: 186.7±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  2.115e+004
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -7.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0911
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1131
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4007
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 7.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  6.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.000548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.7840 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.233 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131
      Log Koc:  2.117 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.267E+006  hours   (9.447E+004 days)
    Half-Life from Model Lake : 2.473E+007  hours   (1.031E+006 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       0.0163          0.775        1000       
   Water     48              900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 836 hr

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