ChemSpider 2D Image | 1-{(2Z)-2-[(2-Chlorophenyl)imino]-4-methyl-3-[3-(4-morpholinyl)propyl]-2,3-dihydro-1,3-thiazol-5-yl}ethanone | C19H24ClN3O2S

1-{(2Z)-2-[(2-Chlorophenyl)imino]-4-methyl-3-[3-(4-morpholinyl)propyl]-2,3-dihydro-1,3-thiazol-5-yl}ethanone

  • Molecular FormulaC19H24ClN3O2S
  • Average mass393.931 Da
  • Monoisotopic mass393.127777 Da
  • ChemSpider ID5931263

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(2Z)-2-[(2-Chlorophenyl)imino]-4-methyl-3-[3-(4-morpholinyl)propyl]-2,3-dihydro-1,3-thiazol-5-yl}ethanone [ACD/IUPAC Name]
1-{(2Z)-2-[(2-Chlorophényl)imino]-4-méthyl-3-[3-(4-morpholinyl)propyl]-2,3-dihydro-1,3-thiazol-5-yl}éthanone [French] [ACD/IUPAC Name]
1-{(2Z)-2-[(2-Chlorphenyl)imino]-4-methyl-3-[3-(4-morpholinyl)propyl]-2,3-dihydro-1,3-thiazol-5-yl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[(2Z)-2-[(2-chlorophenyl)imino]-2,3-dihydro-4-methyl-3-[3-(4-morpholinyl)propyl]-5-thiazolyl]- [ACD/Index Name]
(Z)-1-(2-((2-chlorophenyl)imino)-4-methyl-3-(3-morpholinopropyl)-2,3-dihydrothiazol-5-yl)ethanone
1-[(2Z)-2-[(2-chlorophenyl)imino]-4-methyl-3-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1,3-thiazol-5-yl]ethan-1-one
1-{(2Z)-2-[(2-chlorophenyl)imino]-4-methyl-3-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1,3-thiazol-5-yl}ethanone
905766-03-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.5±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 23.84
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 90.23
ACD/KOC (pH 7.4): 753.01
Polar Surface Area: 70 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 305.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-010  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  1199
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15299 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -14.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1682
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8361  (months      )
   Biowin4 (Primary Survey Model) :   2.7941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1584
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2331
 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):  9.91E-006 Pa (7.43E-008 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.4428 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.334 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+004
      Log Koc:  4.044 

 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 = 0.610 (BCF = 4.072)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.141E+013  hours   (1.309E+012 days)
    Half-Life from Model Lake : 3.426E+014  hours   (1.428E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.3e-009        0.799        1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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