ChemSpider 2D Image | 3-Dibenzothiophenamine | C12H9NS

3-Dibenzothiophenamine

  • Molecular FormulaC12H9NS
  • Average mass199.272 Da
  • Monoisotopic mass199.045563 Da
  • ChemSpider ID376152

More details:

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

25288-76-0 [RN]
3-Dibenzothiophenamine
Dibenzo[b,d]thiophen-3-amin [German] [ACD/IUPAC Name]
Dibenzo[b,d]thiophen-3-amine [ACD/Index Name] [ACD/IUPAC Name]
Dibenzo[b,d]thiophén-3-amine [French] [ACD/IUPAC Name]
3-Aminodibenzothiophene
8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-5-amine
AC1L8F0D
AGN-PC-0JR2U7
dibenzo[b,d]thien-3-ylamine
More...

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

AI-942/13331627 [DBID]
AIDS020219 [DBID]
AIDS-020219 [DBID]
MLS000700348 [DBID]
NSC170579 [DBID]
SMR000226698 [DBID]
ZINC00480818 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 413.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.7±21.2 °C
    Index of Refraction: 1.812
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 297.29
    ACD/KOC (pH 5.5): 2031.42
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.22
    ACD/KOC (pH 7.4): 2099.28
    Polar Surface Area: 54 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 149.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-006  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  4.506
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4189
   Biowin2 (Non-Linear Model)     :   0.1508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0191
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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):  0.00887 Pa (6.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.00364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3056
      Log Koc:  3.485 

 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 = 1.898 (BCF = 78.99)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+005  hours   (8898 days)
    Half-Life from Model Lake :  2.33E+006  hours   (9.708E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0194          1.28         1000       
   Water     14              900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.749           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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