ChemSpider 2D Image | 2-[(2E)-2-{3-[(4-Fluorobenzyl)oxy]benzylidene}hydrazino]-1,3-benzothiazole | C21H16FN3OS

2-[(2E)-2-{3-[(4-Fluorobenzyl)oxy]benzylidene}hydrazino]-1,3-benzothiazole

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID7868889
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-{3-[(4-Fluorbenzyl)oxy]benzyliden}hydrazino]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[(2E)-2-{3-[(4-Fluorobenzyl)oxy]benzylidene}hydrazino]-1,3-benzothiazole [ACD/IUPAC Name]
2-[(2E)-2-{3-[(4-Fluorobenzyl)oxy]benzylidène}hydrazino]-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzaldehyde, 3-[(4-fluorophenyl)methoxy]-, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
2-[(2E)-2-{3-[(4-fluorobenzyl)oxy]benzylidene}hydrazinyl]-1,3-benzothiazole
444756-64-3 [RN]
N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
N-[[3-[(4-FLUOROPHENYL)METHOXY]PHENYL]METHYLIDENEAMINO]-1,3-BENZOTHIAZOL-2-AMINE
N-Benzothiazol-2-yl-N'-[3-(4-fluoro-benzyloxy)-benzylidene]-hydrazine

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

BAS 01992325 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 551.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12302.67
ACD/KOC (pH 5.5): 29399.79
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12365.62
ACD/KOC (pH 7.4): 29550.24
Polar Surface Area: 75 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 294.5±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.1104
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.108E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9000  (months      )
   Biowin4 (Primary Survey Model) :   3.3938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1650
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1053
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  8.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.7739 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+007
      Log Koc:  7.030 

 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 = 3.431 (BCF = 2700)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.154E+009  hours   (2.981E+008 days)
    Half-Life from Model Lake : 7.804E+010  hours   (3.252E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       3.95e-005       1.2          1000       
   Water     4.6             1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr




                    

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