ChemSpider 2D Image | MFCD02674195 | C17H13Cl2N3OS

MFCD02674195

  • Molecular FormulaC17H13Cl2N3OS
  • Average mass378.276 Da
  • Monoisotopic mass377.015625 Da
  • ChemSpider ID7860228

  • Double-bond stereo - Double-bond stereo

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

(2E)-2-[(2E)-Benzylidenehydrazono]-5-(2,5-dichlorobenzyl)-1,3-thiazolidin-4-one
(2Z)-2-[(2E)-Benzylidenehydrazono]-5-(2,5-dichlorobenzyl)-1,3-thiazolidin-4-one
2-[(2E)-2-Benzylidenehydrazino]-5-(2,5-dichlorobenzyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(2E)-2-Benzylidènehydrazino]-5-(2,5-dichlorobenzyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
2-[(2E)-2-Benzylidenhydrazino]-5-(2,5-dichlorbenzyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
benzaldehyde, 1-[2-[(2E)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-2-thiazolidinylidene]hydrazone]
benzaldehyde, 1-[2-[(2Z)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-2-thiazolidinylidene]hydrazone]
Benzaldehyde, 1-[2-[5-[(2,5-dichlorophenyl)methyl]-4,5-dihydro-4-oxo-2-thiazolyl]hydrazone] [ACD/Index Name]
MFCD02674195
(2E)-2-[(2E)-benzylidenehydrazinylidene]-5-(2,5-dichlorobenzyl)-1,3-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0035106.P001 [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: 515.6±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.6±30.9 °C
Index of Refraction: 1.680
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1516.03
ACD/KOC (pH 5.5): 6581.69
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1516.18
ACD/KOC (pH 7.4): 6582.31
Polar Surface Area: 79 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 265.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  1.379
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3854
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8972  (months      )
   Biowin4 (Primary Survey Model) :   2.9077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3882
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5630
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  2.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8376 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.728E+006
      Log Koc:  6.675 

 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 = 2.438 (BCF = 274.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+010  hours   (1.429E+009 days)
    Half-Life from Model Lake : 3.742E+011  hours   (1.559E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.54e-005       3.03         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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