ChemSpider 2D Image | 4,4'-Bi-1,3-thiazole-2,2'-diamine | C6H6N4S2

4,4'-Bi-1,3-thiazole-2,2'-diamine

  • Molecular FormulaC6H6N4S2
  • Average mass198.269 Da
  • Monoisotopic mass198.003387 Da
  • ChemSpider ID38904

More details:

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

[4,4'-Bithiazole]-2,2'-diamine [ACD/Index Name]
4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
4,4'-Bi-1,3-thiazol-2,2'-diamin [German] [ACD/IUPAC Name]
4,4'-Bi-1,3-thiazole-2,2'-diamine [ACD/IUPAC Name]
4,4'-Bi-1,3-thiazole-2,2'-diamine [French] [ACD/IUPAC Name]
58139-59-6 [RN]
(4,4'-Bithiazole)-2,2'-diamine
[4,4-bithiazole]-2,2-diamine
[58139-59-6] [RN]
2,2-diamino-4,4-bithiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0151084 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 499.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.1±21.8 °C
    Index of Refraction: 1.779
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.95
    ACD/KOC (pH 5.5): 56.01
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.95
    ACD/KOC (pH 7.4): 56.12
    Polar Surface Area: 134 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 92.7±3.0 dyne/cm
    Molar Volume: 124.7±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  2721
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.794E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -14.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1857
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1766
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 16.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  6.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9693 E-12 cm3/molecule-sec
      Half-Life =     1.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805.4
      Log Koc:  2.906 

 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 = 0.396 (BCF = 2.487)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+013  hours   (1.316E+012 days)
    Half-Life from Model Lake : 3.446E+014  hours   (1.436E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.31e-010       32.2         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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