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Search term: MF = 'C_{3}H_{3}ClN_{2}S'
ChemSpider 2D Image | 2-Amino-4-chlorothiazole | C3H3ClN2S

2-Amino-4-chlorothiazole

  • Molecular FormulaC3H3ClN2S
  • Average mass134.587 Da
  • Monoisotopic mass133.970551 Da
  • ChemSpider ID8009693

More details:

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

2-Amino-4-chlorothiazole
2-thiazolamine, 4-chloro- [ACD/Index Name]
4-Chlor-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-Chloro-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-Chloro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
52107-46-7 [RN]
2-aminochloro-5-thiazolyl
4-chloro-2-Thiazolamine
4-Chlorothiazol-2-Amine
4-Chloro-thiazol-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 260.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.3±19.8 °C
    Index of Refraction: 1.659
    Molar Refractivity: 31.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.41
    ACD/KOC (pH 5.5): 65.27
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 65.30
    Polar Surface Area: 67 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 86.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0311  (Modified Grain method)
    Subcooled liquid VP: 0.06 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):  4891
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2673
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1685
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0606
 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):  8 Pa (0.06 mm Hg)
  Log Koa (Koawin est  ): 8.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-007 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  0.014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6135 E-12 cm3/molecule-sec
      Half-Life =     6.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.32
      Log Koc:  1.595 

 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 = 0.432 (BCF = 2.706)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.792E+005  hours   (2.83E+004 days)
    Half-Life from Model Lake :  7.41E+006  hours   (3.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0116          159          1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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