ChemSpider 2D Image | N-{(2Z)-3-Allyl-4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}acetamide | C22H23N3OS

N-{(2Z)-3-Allyl-4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}acetamide

  • Molecular FormulaC22H23N3OS
  • Average mass377.503 Da
  • Monoisotopic mass377.156189 Da
  • ChemSpider ID855116

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[(2Z)-2,3-dihydro-4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-3-(2-propen-1-yl)-5-thiazolyl]- [ACD/Index Name]
N-{(2Z)-3-Allyl-4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}acetamid [German] [ACD/IUPAC Name]
N-{(2Z)-3-Allyl-4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}acetamide [ACD/IUPAC Name]
N-{(2Z)-3-Allyl-4-(4-méthylphényl)-2-[(4-méthylphényl)imino]-2,3-dihydro-1,3-thiazol-5-yl}acétamide [French] [ACD/IUPAC Name]
(Z)-N-(3-allyl-4-(p-tolyl)-2-(p-tolylimino)-2,3-dihydrothiazol-5-yl)acetamide
331454-66-1 [RN]
N-[(2Z)-4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-5-yl]acetamide
N-[4-(4-methylphenyl)-2-[(4-methylphenyl)imino]-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-5-yl]acetamide
N-{4-(4-methylphenyl)-2-[(4-methylphenyl)azamethylene]-3-prop-2-enyl-1,3-thiazolin-5-yl}acetamide

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

ZINC00634864 [DBID]
ZINC04833622 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.610
    Molar Refractivity: 114.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1086.70
    ACD/KOC (pH 5.5): 5186.16
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1086.71
    ACD/KOC (pH 7.4): 5186.22
    Polar Surface Area: 70 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 329.6±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  3.14
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8873
   Biowin2 (Non-Linear Model)     :   0.8166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1610  (months      )
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0673
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5129
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  93.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5298 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.635E+006
      Log Koc:  6.214 

 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 = 2.120 (BCF = 131.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+009  hours   (1.618E+008 days)
    Half-Life from Model Lake : 4.235E+010  hours   (1.765E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00124         1.36         1000       
   Water     9.1             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.17            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement