ChemSpider 2D Image | 6-Amino-1,1-Dioxobenzo[B]Thiophene | C8H7NO2S

6-Amino-1,1-Dioxobenzo[B]Thiophene

  • Molecular FormulaC8H7NO2S
  • Average mass181.212 Da
  • Monoisotopic mass181.019745 Da
  • ChemSpider ID2060077

More details:

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

1,1-Dioxyde de -1-benzothiophén-6-amine [French] [ACD/IUPAC Name]
1-Benzothiophen-6-amin-1,1-dioxid [German] [ACD/IUPAC Name]
1-Benzothiophen-6-amine 1,1-dioxide [ACD/IUPAC Name]
20503-40-6 [RN]
6-Amino-1,1-Dioxobenzo[B]Thiophene
6-Amino-1-benzothiophene 1,1-Dioxide
6-Amino-1H-1λ6-Benzo[B]Thiophene-1,1-Dione
6-AMINO-1H-1λ6-BENZO[B]THIOPHENE-1,1-DIONE
6-Aminobenzo[b]thiophene 1,1-dioxide
Benzo[b]thiophen-6-amine, 1,1-dioxide [ACD/Index Name]
More...

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

MFCD00173800 [DBID]
CCRIS 4693 [DBID]
Maybridge1_005192 [DBID]
SDCCGMLS-0066184.P001 [DBID]
ZINC00162015 [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: 467.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 46.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 49.40
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 49.40
    Polar Surface Area: 69 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 120.7±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000226 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):  7.074e+004
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71811 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.101E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4275
   Biowin2 (Non-Linear Model)     :   0.1867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1249
 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):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 7.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  1.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0371 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.07
      Log Koc:  1.827 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.14E+006  hours   (1.308E+005 days)
    Half-Life from Model Lake : 3.425E+007  hours   (1.427E+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       0.00345         2.63         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 969 hr

    Click to predict properties on the Chemicalize site


    Advertisement