ChemSpider 2D Image | 4-(Diethylamino)-N-[(2Z)-3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2(3H)-ylidene]benzamide | C22H26FN3O2S

4-(Diethylamino)-N-[(2Z)-3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2(3H)-ylidene]benzamide

  • Molecular FormulaC22H26FN3O2S
  • Average mass415.524 Da
  • Monoisotopic mass415.172974 Da
  • ChemSpider ID4257942

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(Diethylamino)-N-[(2Z)-3-(2-ethoxyethyl)-6-fluor-1,3-benzothiazol-2(3H)-yliden]benzamid [German] [ACD/IUPAC Name]
4-(Diethylamino)-N-[(2Z)-3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2(3H)-ylidene]benzamide [ACD/IUPAC Name]
4-(Diéthylamino)-N-[(2Z)-3-(2-éthoxyéthyl)-6-fluoro-1,3-benzothiazol-2(3H)-ylidène]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(diethylamino)-N-[(2Z)-3-(2-ethoxyethyl)-6-fluoro-2(3H)-benzothiazolylidene]- [ACD/Index Name]
(Z)-4-(diethylamino)-N-(3-(2-ethoxyethyl)-6-fluorobenzo[d]thiazol-2(3H)-ylidene)benzamide
865173-56-4 [RN]

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

ZINC04191007 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 564.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.9±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2752.73
    ACD/KOC (pH 5.5): 10085.29
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2754.72
    ACD/KOC (pH 7.4): 10092.57
    Polar Surface Area: 70 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 345.9±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.1035
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8129
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2842
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2728
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 17.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  7.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2687 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.67E+005
      Log Koc:  5.565 

 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 = 3.244 (BCF = 1755)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+011  hours   (4.604E+009 days)
    Half-Life from Model Lake : 1.206E+012  hours   (5.023E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       1.68e-006       1.14         1000       
   Water     2.69            4.32e+003    1000       
   Soil      80.3            8.64e+003    1000       
   Sediment  17              3.89e+004    0          
     Persistence Time: 9.8e+003 hr

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