ChemSpider 2D Image | 4-(2,2-Dichloro-vinyl)-thiazol-2-ylamine | C5H4Cl2N2S

4-(2,2-Dichloro-vinyl)-thiazol-2-ylamine

  • Molecular FormulaC5H4Cl2N2S
  • Average mass195.070 Da
  • Monoisotopic mass193.947220 Da
  • ChemSpider ID626089

More details:

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

2-Thiazolamine, 4-(2,2-dichloroethenyl)- [ACD/Index Name]
4-(2,2-dichloroethenyl)-1,3-thiazol-2-amine
4-(2,2-Dichlorovinyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2,2-Dichlorovinyl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(2,2-Dichloro-vinyl)-thiazol-2-ylamine
4-(2,2-Dichlorvinyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
73040-47-8 [RN]
2-amino-4-(2,2-dichlorovinyl)-1,3-thiazole
4-(2,2,-DICHLORO-VINYL)-THIAZOL-2-YLAMINE
4-(2,2-dichlorovinyl)-1,3-thiazole-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00679586 [DBID]
MFCD04149197 [DBID]
ZINC00116054 [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: 330.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.6±23.7 °C
Index of Refraction: 1.716
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 237.94
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.90
ACD/KOC (pH 7.4): 252.08
Polar Surface Area: 67 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 121.5±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00074  (Modified Grain method)
    Subcooled liquid VP: 0.00308 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):  291.5
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5599.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.516E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1981
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0093
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3600
 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):  0.411 Pa (0.00308 mm Hg)
  Log Koa (Koawin est  ): 10.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-006 
       Octanol/air (Koa) model:  0.00635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000264 
       Mackay model           :  0.000584 
       Octanol/air (Koa) model:  0.337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9887 E-12 cm3/molecule-sec
      Half-Life =     1.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.432 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.042943 E-17 cm3/molecule-sec
      Half-Life =    26.687 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.7
      Log Koc:  2.336 

 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 = 1.285 (BCF = 19.27)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+006  hours   (9.491E+004 days)
    Half-Life from Model Lake : 2.485E+007  hours   (1.035E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00292         40.2         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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