Found 1 result

Search term: CKLUPEBKNDQOFT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | TCMDC-125540 | C15H9FN4S2

TCMDC-125540

  • Molecular FormulaC15H9FN4S2
  • Average mass328.387 Da
  • Monoisotopic mass328.025269 Da
  • ChemSpider ID5436721

More details:

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

2-Benzothiazolamine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]- [ACD/Index Name]
6-Fluor-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-Fluoro-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-Fluoro-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
6-fluoro-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
TCMDC-125540
1,3-Benzothiazol-2-amine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]-
6-Fluoranyl-~{n}-(4-Pyridin-2-Yl-1,3-Thiazol-2-Yl)-1,3-Benzothiazol-2-Amine
6-fluoro-N-(4-(pyridin-2-yl)thiazol-2-yl)benzo[d]thiazol-2-amine
GNF-PF-1585

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

ZINC04061297 [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: 531.9±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.5±30.9 °C
Index of Refraction: 1.754
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.04
ACD/KOC (pH 5.5): 2375.28
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.09
ACD/KOC (pH 7.4): 2375.56
Polar Surface Area: 107 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 217.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-008 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):  0.7431
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  372.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.186E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -15.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6071
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3729
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 20.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  5.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1363 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.769E+005
      Log Koc:  5.576 

 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 = 2.952 (BCF = 895.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+014  hours   (7.271E+012 days)
    Half-Life from Model Lake : 1.904E+015  hours   (7.932E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       1.96e-010       4.66         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.86            3.89e+004    0          
     Persistence Time: 8.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement