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Search term: MF = 'C_{18}H_{16}ClN_{3}OS'
ChemSpider 2D Image | 2-[(2-chlorophenyl)imino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one | C18H16ClN3OS

2-[(2-chlorophenyl)imino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one

  • Molecular FormulaC18H16ClN3OS
  • Average mass357.857 Da
  • Monoisotopic mass357.070251 Da
  • ChemSpider ID1015366

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-2-[(2-Chlorophenyl)imino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one
(5E)-2-[(2-Chlorophenyl)amino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-[(2-Chlorophényl)amino]-5-[4-(diméthylamino)benzylidène]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5E)-2-[(2-Chlorphenyl)amino]-5-[4-(dimethylamino)benzyliden]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(2-chlorophenyl)imino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one
4(5H)-Thiazolone, 2-[(2-chlorophenyl)amino]-5-[[4-(dimethylamino)phenyl]methylene]-, (5E)- [ACD/Index Name]
4-thiazolidinone, 2-[(2-chlorophenyl)imino]-5-[[4-(dimethylamino)phenyl]methylene]-, (2E,5E)-
2-(2-Chloro-phenylamino)-5-(4-dimethylamino-benzylidene)-thiazol-4-one
2-(2-Chloro-phenylimino)-5-(4-dimethylamino-benzylidene)-thiazolidin-4-one
2-[2-chloro-phenylimino]-5-[1-(4-dimethylamino-phenyl)-methylidene]-thiazolidin-4-one
More...

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

AG-690/33079028 [DBID]
BAS 00006052 [DBID]
ZINC00973200 [DBID]
ZINC05002481 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.5±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 100.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1368.44
ACD/KOC (pH 5.5): 6110.48
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1373.21
ACD/KOC (pH 7.4): 6131.76
Polar Surface Area: 70 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 276.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  2.006
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0443
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8120  (months      )
   Biowin4 (Primary Survey Model) :   2.7697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5161
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9150
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 17.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  4.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.6446 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.997E+005
      Log Koc:  5.602 

 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 = 2.404 (BCF = 253.3)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.265E+011  hours   (3.444E+010 days)
    Half-Life from Model Lake : 9.017E+012  hours   (3.757E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       3.96e-007       1.01         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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