ChemSpider 2D Image | 2-Amino-6-(trifluoromethyl)benzothiazole | C8H5F3N2S

2-Amino-6-(trifluoromethyl)benzothiazole

  • Molecular FormulaC8H5F3N2S
  • Average mass218.199 Da
  • Monoisotopic mass218.012558 Da
  • ChemSpider ID2017636

More details:

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

2-Amino-6-(trifluoromethyl)-1,3-benzothiazole
2-Amino-6-(trifluoromethyl)benzothiazole
2-Benzothiazolamine, 6-(trifluoromethyl)- [ACD/Index Name]
6-(Trifluormethyl)-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-(Trifluoromethyl)-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-(Trifluorométhyl)-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
6-(Trifluoromethyl)-1,3-benzothiazol-2-ylamine
6-(Trifluoromethyl)-2-benzothiazolamine
6-(Trifluoromethyl)benzo[d]thiazol-2-amine
6-(Trifluoromethyl)benzothiazole-2-ylamine
More...

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

MFCD00269597 [DBID]
683329_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02562250 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50359
      36/37/38 Alfa Aesar H50359
      H302+H312+H332 W&J PharmaChem, Inc. 201075
      H315-H319-H335 Alfa Aesar H50359
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50359
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 201075
      Warning Alfa Aesar H50359
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50359

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

Density: 1.5±0.1 g/cm3
Boiling Point: 306.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.3±30.7 °C
Index of Refraction: 1.618
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.51
ACD/KOC (pH 5.5): 584.55
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.56
ACD/KOC (pH 7.4): 585.15
Polar Surface Area: 67 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 142.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  103.3
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1105
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0691  (months      )
   Biowin4 (Primary Survey Model) :   3.1502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 10.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  0.00476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6107 E-12 cm3/molecule-sec
      Half-Life =     0.921 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+004
      Log Koc:  4.061 

 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 = 1.583 (BCF = 38.29)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.52E+005  hours   (3.134E+004 days)
    Half-Life from Model Lake : 8.204E+006  hours   (3.418E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00582         22.1         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.25            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

Click to predict properties on the Chemicalize site


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