ChemSpider 2D Image | 2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzylidene]hydrazino}-1,3-benzothiazole | C22H19N3O2S

2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzylidene]hydrazino}-1,3-benzothiazole

  • Molecular FormulaC22H19N3O2S
  • Average mass389.470 Da
  • Monoisotopic mass389.119812 Da
  • ChemSpider ID7867643

  • Double-bond stereo - Double-bond stereo

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

2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzyliden]hydrazino}-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzylidene]hydrazino}-1,3-benzothiazole [ACD/IUPAC Name]
2-{(2E)-2-[4-(Benzyloxy)-3-méthoxybenzylidène]hydrazino}-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-(phenylmethoxy)-, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}benzothiazol-2-ylamine
2-[(E)-2-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}hydrazin-1-yl]-1,3-benzothiazole
2-{(2E)-2-[4-(benzyloxy)-3-methoxybenzylidene]hydrazinyl}-1,3-benzothiazole
322662-29-3 [RN]
4-(benzyloxy)-3-methoxybenzaldehyde 1,3-benzothiazol-2-ylhydrazone
benzaldehyde, 3-methoxy-4-(phenylmethoxy)-, 2-benzothiazolylhydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36449002 [DBID]
BAS 00756714 [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: 562.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.2±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 113.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10201.03
    ACD/KOC (pH 5.5): 25720.38
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10236.14
    ACD/KOC (pH 7.4): 25808.89
    Polar Surface Area: 84 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 313.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 3.69E-009 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):  0.3254
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -12.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0225
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2113
 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):  4.92E-007 Pa (3.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1 
       Octanol/air (Koa) model:  4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5860 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.812E+006
      Log Koc:  6.682 

 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 = 2.941 (BCF = 873.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+011  hours   (5.973E+009 days)
    Half-Life from Model Lake : 1.564E+012  hours   (6.516E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       1.24e-005       1.22         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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