ChemSpider 2D Image | 4H-chromeno[4,3-d]thiazol-2-amine | C10H8N2OS

4H-chromeno[4,3-d]thiazol-2-amine

  • Molecular FormulaC10H8N2OS
  • Average mass204.248 Da
  • Monoisotopic mass204.035736 Da
  • ChemSpider ID947510

More details:

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

31877-68-6 [RN]
4H-[1]Benzopyrano[4,3-d]thiazol-2-amine [ACD/Index Name]
4H-Chromeno[4,3-d][1,3]thiazol-2-amin [German] [ACD/IUPAC Name]
4H-CHROMENO[4,3-D][1,3]THIAZOL-2-AMINE [ACD/IUPAC Name]
4H-Chroméno[4,3-d][1,3]thiazol-2-amine [French] [ACD/IUPAC Name]
4H-chromeno[4,3-d][1,3]thiazol-2-ylamine
4H-chromeno[4,3-d]thiazol-2-amine
[31877-68-6] [RN]
2-amino-4H-<1>benzopyrano<4,3-d>thiazole
2-amino-4h-thiazolo[5,4-c]benzopyran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00546814 [DBID]
ZINC00846623 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.3±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.5±22.9 °C
    Index of Refraction: 1.720
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.66
    ACD/KOC (pH 5.5): 351.32
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.63
    ACD/KOC (pH 7.4): 364.66
    Polar Surface Area: 76 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 72.4±3.0 dyne/cm
    Molar Volume: 142.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-006  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  18.89
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  813.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5485
   Biowin2 (Non-Linear Model)     :   0.6106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1192
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3472
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 12.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4598 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695.2
      Log Koc:  2.842 

 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 = 1.313 (BCF = 20.57)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.719E+008  hours   (1.55E+007 days)
    Half-Life from Model Lake : 4.057E+009  hours   (1.69E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.86e-005       11.4         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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