ChemSpider 2D Image | (Z)-2-methyl-N-(3-(3-morpholinopropyl)-4-phenylthiazol-2(3H)-ylidene)benzenamine | C23H27N3OS

(Z)-2-methyl-N-(3-(3-morpholinopropyl)-4-phenylthiazol-2(3H)-ylidene)benzenamine

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID1235017

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-(2-Methylphenyl)-3-[3-(4-morpholinyl)propyl]-4-phenyl-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-N-(2-Methylphenyl)-3-[3-(4-morpholinyl)propyl]-4-phenyl-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-N-(2-Méthylphényl)-3-[3-(4-morpholinyl)propyl]-4-phényl-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
(Z)-2-methyl-N-(3-(3-morpholinopropyl)-4-phenylthiazol-2(3H)-ylidene)benzenamine
2-Methyl-N-[(2Z)-3-[3-(morpholin-4-yl)propyl]-4-phenyl-1,3-thiazol-2(3H)-ylidene]aniline
Benzenamine, 2-methyl-N-[(2Z)-3-[3-(4-morpholinyl)propyl]-4-phenyl-2(3H)-thiazolylidene]- [ACD/Index Name]
(Z)-2-methyl-N-(3-(3-morpholinopropyl)-4-phenylthiazol-2(3H)-ylidene)aniline
[3-(3-Morpholin-4-yl-propyl)-4-phenyl-3H-thiazol-(2Z)-ylidene]-o-tolyl-amine
[3-(3-Morpholin-4-yl-propyl)-4-phenyl-3H-thiazol-2-ylidene]-o-tolyl-amine
2-[(2-methylphenyl)azamethylene]-3-(3-morpholin-4-ylpropyl)-4-phenyl-1,3-thiazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13118864 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 297.9±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 118.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 32.04
    ACD/KOC (pH 5.5): 132.41
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1044.23
    ACD/KOC (pH 7.4): 4314.73
    Polar Surface Area: 53 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 335.0±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  32.21
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1903
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0132  (months      )
   Biowin4 (Primary Survey Model) :   2.9186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1933
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9841
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  5.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.9932 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.465 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.051E+005
      Log Koc:  5.957 

 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 = 2.028 (BCF = 106.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+011  hours   (1.301E+010 days)
    Half-Life from Model Lake : 3.406E+012  hours   (1.419E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.01e-006       0.827        1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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