ChemSpider 2D Image | 6,7-Dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine | C9H8N2O2S

6,7-Dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine

  • Molecular FormulaC9H8N2O2S
  • Average mass208.237 Da
  • Monoisotopic mass208.030655 Da
  • ChemSpider ID674580

More details:






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

[1,4]Dioxino[2,3-f]benzothiazol-2-amine, 6,7-dihydro- [ACD/Index Name]
6,7-Dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amin [German] [ACD/IUPAC Name]
6,7-Dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine [ACD/IUPAC Name]
6,7-Dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine [French] [ACD/IUPAC Name]
1,4]DIOXINO[2,3-F]BENZOTHIAZOL-2-AMINE,6,7-DIHYDRO-
10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0,3,7]trideca-1(9),2,5,7-tetraen-5-amine
313223-82-4 [RN]
6,7-dihydro-[1,4]dioxino[2',3':4,5]benzo[1,2-d]thiazol-2-amine
6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine
6,7-Dihydro-5,8-dioxa-1-thia-3-aza-cyclopenta[b]naphthalen-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00347558 [DBID]
ZINC00254825 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±31.5 °C
Index of Refraction: 1.743
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.25
ACD/KOC (pH 5.5): 98.54
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.71
ACD/KOC (pH 7.4): 163.44
Polar Surface Area: 86 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 137.4±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-006  (Modified Grain method)
    Subcooled liquid VP: 9.79E-005 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):  1.147e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1921e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -11.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1987
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1845
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0481
 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):  0.0131 Pa (9.79E-005 mm Hg)
  Log Koa (Koawin est  ): 11.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00823 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4156 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.69
      Log Koc:  1.487 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+009  hours   (1.688E+008 days)
    Half-Life from Model Lake : 4.421E+010  hours   (1.842E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.85e-006       16.7         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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