ChemSpider 2D Image | Elzasonan | C22H23Cl2N3OS

Elzasonan

  • Molecular FormulaC22H23Cl2N3OS
  • Average mass448.409 Da
  • Monoisotopic mass447.093903 Da
  • ChemSpider ID5290108
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-4-(3,4-Dichlorophenyl)-2-[2-(4-methyl-1-piperazinyl)benzylidene]-3-thiomorpholinone [ACD/IUPAC Name]
(2Z)-4-(3,4-Dichlorophényl)-2-[2-(4-méthyl-1-pipérazinyl)benzylidène]-3-thiomorpholinone [French] [ACD/IUPAC Name]
(2Z)-4-(3,4-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)benzylidene]thiomorpholin-3-one
(2Z)-4-(3,4-Dichlorphenyl)-2-[2-(4-methyl-1-piperazinyl)benzyliden]-3-thiomorpholinon [German] [ACD/IUPAC Name]
361343-19-3 [RN]
3-Thiomorpholinone, 4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-1-piperazinyl)phenyl]methylene]-, (2Z)- [ACD/Index Name]
8240
elzasonan [French] [INN]
elzasonán [Spanish] [INN]
More...

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

933PJL964R [DBID]
UNII-933PJL964R [DBID]
UNII:933PJL964R [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.5±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 18.10
ACD/KOC (pH 5.5): 80.81
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 685.78
ACD/KOC (pH 7.4): 3061.94
Polar Surface Area: 52 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 332.7±3.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.64E-010 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):  0.3263
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.533 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0311
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4995  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4701
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2272
 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):  4.85E-008 Pa (3.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.8 
       Octanol/air (Koa) model:  1.01E+006 
   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 = 296.1215 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.007 Min
   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    :  5.588E+005
      Log Koc:  5.747 

 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 = 2.609 (BCF = 406.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+013  hours   (4.341E+011 days)
    Half-Life from Model Lake : 1.137E+014  hours   (4.736E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       7.86e-007       0.813        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr




                    

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