ChemSpider 2D Image | [1,3]Thiazolo[4,5-c]quinolin-2-amine | C10H7N3S

[1,3]Thiazolo[4,5-c]quinolin-2-amine

  • Molecular FormulaC10H7N3S
  • Average mass201.248 Da
  • Monoisotopic mass201.036072 Da
  • ChemSpider ID10016945

More details:

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

[1,3]Thiazolo[4,5-c]chinolin-2-amin [German] [ACD/IUPAC Name]
[1,3]Thiazolo[4,5-c]quinoléin-2-amine [French] [ACD/IUPAC Name]
[1,3]Thiazolo[4,5-c]quinolin-2-amine [ACD/IUPAC Name]
143667-61-2 [RN]
thiazolo[4,5-c]quinolin-2-amine [ACD/Index Name]
[143667-61-2] [RN]
1,3-thiazolo[4,5-c]quinoline-2-ylamine
2-AMINOTHIAZOLO[4,5-C]QUINOLINE
ACMC-1BX9S
AGN-PC-00HAG6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-527/43363324 [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: 435.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±26.5 °C
    Index of Refraction: 1.851
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.60
    ACD/KOC (pH 5.5): 412.13
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.61
    ACD/KOC (pH 7.4): 412.27
    Polar Surface Area: 80 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 84.7±3.0 dyne/cm
    Molar Volume: 135.9±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  48.66
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4180
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0032
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  1 

 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): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 0.957 (BCF = 9.052)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.915E+010  hours   (2.048E+009 days)
    Half-Life from Model Lake : 5.361E+011  hours   (2.234E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.63e-007       1.28         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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