ChemSpider 2D Image | 4-(9H-FLUOREN-2-YL)-1,3-THIAZOL-2-AMINE | C16H12N2S

4-(9H-FLUOREN-2-YL)-1,3-THIAZOL-2-AMINE

  • Molecular FormulaC16H12N2S
  • Average mass264.345 Da
  • Monoisotopic mass264.072113 Da
  • ChemSpider ID643817

More details:

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

299438-56-5 [RN]
2-Thiazolamine, 4-(9H-fluoren-2-yl)- [ACD/Index Name]
4-(9H-Fluoren-2-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(9H-FLUOREN-2-YL)-1,3-THIAZOL-2-AMINE [ACD/IUPAC Name]
4-(9H-Fluorén-2-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
'299438-56-5 [EINECS]
2-THIAZOLAMINE,4-(9H-FLUOREN-2-YL)-
4-(9H-fluoren-2-yl)-2-thiazolamine
4-(9H-Fluoren-2-yl)thiazol-2-amine
4-(9H-Fluoren-2-yl)thiazol-2-ylamine
More...

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

CCRIS 4693 [DBID]
Maybridge1_004244 [DBID]
ZINC00160735 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.9±24.3 °C
Index of Refraction: 1.728
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 595.93
ACD/KOC (pH 5.5): 3290.27
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 649.96
ACD/KOC (pH 7.4): 3588.60
Polar Surface Area: 67 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 198.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-006 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):  1.911
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.1116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2280
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2612
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 13.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.0593 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.369999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.177 Hrs
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.797E+004
      Log Koc:  4.579 

 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 = 2.918 (BCF = 827.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.657E+007  hours   (2.774E+006 days)
    Half-Life from Model Lake : 7.262E+008  hours   (3.026E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000129        0.581        1000       
   Water     9.42            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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