ChemSpider 2D Image | (5E)-2-[(2E)-2-(2,4-Dichlorobenzylidene)hydrazino]-5-(2-methoxy-5-nitrobenzylidene)-1,3-thiazol-4(5H)-one | C18H12Cl2N4O4S

(5E)-2-[(2E)-2-(2,4-Dichlorobenzylidene)hydrazino]-5-(2-methoxy-5-nitrobenzylidene)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC18H12Cl2N4O4S
  • Average mass451.283 Da
  • Monoisotopic mass449.995636 Da
  • ChemSpider ID7968598

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-[(2E)-2-(2,4-Dichlorbenzyliden)hydrazino]-5-(2-methoxy-5-nitrobenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-[(2E)-2-(2,4-Dichlorobenzylidene)hydrazino]-5-(2-methoxy-5-nitrobenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-[(2E)-2-(2,4-Dichlorobenzylidène)hydrazino]-5-(2-méthoxy-5-nitrobenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 2,4-dichloro-, 1-[2-[(5E)-4,5-dihydro-5-[(2-methoxy-5-nitrophenyl)methylene]-4-oxo-2-thiazolyl]hydrazone] [ACD/Index Name]
(5E)-2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
2,4-dichlorobenzaldehyde (5-{5-nitro-2-methoxybenzylidene}-4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
352336-72-2 [RN]
ACGKHXRJISVMES-ISPVLGMOSA-N

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

AG-205/33154015 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 627.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±34.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 111.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2617.41
    ACD/KOC (pH 5.5): 9729.89
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2617.42
    ACD/KOC (pH 7.4): 9729.93
    Polar Surface Area: 134 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 292.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-013  (Modified Grain method)
    Subcooled liquid VP: 8.69E-011 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):  0.1613
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -15.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0053
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5610  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5643
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6971
 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):  1.16E-008 Pa (8.69E-011 mm Hg)
  Log Koa (Koawin est  ): 19.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  1.59E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5725 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.962E+006
      Log Koc:  6.598 

 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 = 2.517 (BCF = 328.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.178E+014  hours   (9.076E+012 days)
    Half-Life from Model Lake : 2.376E+015  hours   (9.901E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       1.7e-007        2.12         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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