ChemSpider 2D Image | 2-[2-(2-Cycloheptylidenehydrazino)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide | C19H21F3N4O2S

2-[2-(2-Cycloheptylidenehydrazino)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC19H21F3N4O2S
  • Average mass426.456 Da
  • Monoisotopic mass426.133728 Da
  • ChemSpider ID3869790

More details:

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

2-[2-(2-Cycloheptylidenehydrazino)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[2-(2-Cycloheptylidènehydrazino)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-[2-(2-Cycloheptylidenhydrazino)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
5-Thiazoleacetamide, 2-(2-cycloheptylidenehydrazinyl)-4,5-dihydro-4-oxo-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[(2Z)-2-(CYCLOHEPTYLIDENEHYDRAZINYLIDENE)-4-HYDROXY-5H-1,3-THIAZOL-5-YL]-N-[2-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE

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

BAS 02176005 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.82
ACD/KOC (pH 5.5): 579.10
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.84
ACD/KOC (pH 7.4): 579.34
Polar Surface Area: 108 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 294.7±7.0 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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-010 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):  1.991
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2342
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1647
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7682
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7331 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+006
      Log Koc:  6.262 

 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 = 2.025 (BCF = 105.9)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.686E+010  hours   (1.953E+009 days)
    Half-Life from Model Lake : 5.112E+011  hours   (2.13E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000279        5.87         1000       
   Water     4.73            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.576           3.89e+004    0          
     Persistence Time: 7.61e+003 hr

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