ChemSpider 2D Image | MFCD02674194 | C20H22N4OS

MFCD02674194

  • Molecular FormulaC20H22N4OS
  • Average mass366.480 Da
  • Monoisotopic mass366.151428 Da
  • ChemSpider ID7859777

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{(2E)-[4-(Dimethylamino)benzylidene]hydrazono}-5-(2-methylbenzyl)-1,3-thiazolidin-4-one
(2Z)-2-{(2E)-[4-(Dimethylamino)benzylidene]hydrazono}-5-(2-methylbenzyl)-1,3-thiazolidin-4-one
(2Z)-2-{(2E)-[4-(Dimethylamino)benzylidene]hydrazono}-5-(2-methylbenzyl)-2,5-dihydro-1,3-thiazol-4-ol
2-{(2E)-2-[4-(Dimethylamino)benzyliden]hydrazino}-5-(2-methylbenzyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-5-(2-methylbenzyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-{(2E)-2-[4-(Diméthylamino)benzylidène]hydrazino}-5-(2-méthylbenzyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
benzaldehyde, 4-(dimethylamino)-, 1-[2-[(2E)-5-[(2-methylphenyl)methyl]-4-oxo-2-thiazolidinylidene]hydrazone]
Benzaldehyde, 4-(dimethylamino)-, 1-[2-[(2Z)-5-[(2-methylphenyl)methyl]-4-oxo-2-thiazolidinylidene]hydrazone]
Benzaldehyde, 4-(dimethylamino)-, 1-[2-[4,5-dihydro-5-[(2-methylphenyl)methyl]-4-oxo-2-thiazolyl]hydrazone] [ACD/Index Name]
benzaldehyde, 4-(dimethylamino)-, 2-[(2Z)-4-hydroxy-5-[(2-methylphenyl)methyl]-2(5H)-thiazolylidene]hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0005373.P001 [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: 532.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±30.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.23
    ACD/KOC (pH 5.5): 1832.53
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.17
    ACD/KOC (pH 7.4): 1853.69
    Polar Surface Area: 82 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 303.0±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-011  (Modified Grain method)
    Subcooled liquid VP: 7.72E-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):  4.936
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.774E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4772
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9848  (months      )
   Biowin4 (Primary Survey Model) :   2.8939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4080
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5824
 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):  1.03E-006 Pa (7.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  1.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.8821 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.320 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.36E+006
      Log Koc:  6.133 

 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 = 2.004 (BCF = 100.9)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+012  hours   (4.406E+010 days)
    Half-Life from Model Lake : 1.154E+013  hours   (4.806E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       8.66e-007       0.911        1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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