ChemSpider 2D Image | (2Z)-3-(3-Methoxypropyl)-N-phenyl-4-[3-(1-pyrrolidinylsulfonyl)phenyl]-1,3-thiazol-2(3H)-imine | C23H27N3O3S2

(2Z)-3-(3-Methoxypropyl)-N-phenyl-4-[3-(1-pyrrolidinylsulfonyl)phenyl]-1,3-thiazol-2(3H)-imine

  • Molecular FormulaC23H27N3O3S2
  • Average mass457.609 Da
  • Monoisotopic mass457.149384 Da
  • ChemSpider ID1511545

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(3-Methoxypropyl)-N-phenyl-4-[3-(1-pyrrolidinylsulfonyl)phenyl]-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-3-(3-Methoxypropyl)-N-phenyl-4-[3-(1-pyrrolidinylsulfonyl)phenyl]-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-3-(3-Méthoxypropyl)-N-phényl-4-[3-(1-pyrrolidinylsulfonyl)phényl]-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(2Z)-3-(3-methoxypropyl)-4-[3-(1-pyrrolidinylsulfonyl)phenyl]-2(3H)-thiazolylidene]- [ACD/Index Name]
({3-[3-(3-methoxypropyl)-2-(phenylazamethylene)-1,3-thiazolin-4-yl]phenyl}sulfonyl)pyrrolidine
(Z)-N-(3-(3-methoxypropyl)-4-(3-(pyrrolidin-1-ylsulfonyl)phenyl)thiazol-2(3H)-ylidene)aniline
{3-(3-Methoxy-propyl)-4-[3-(pyrrolidine-1-sulfonyl)-phenyl]-3H-thiazol-2-ylidene}-phenyl-amine
585550-50-1 [RN]
N-[(2Z)-3-(3-methoxypropyl)-4-[3-(pyrrolidin-1-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]aniline

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

ZINC02382945 [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: 636.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.6±34.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 128.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 445.86
    ACD/KOC (pH 5.5): 2740.94
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 445.87
    ACD/KOC (pH 7.4): 2740.98
    Polar Surface Area: 96 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 355.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  19.26
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -12.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3104
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.1827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3401
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6170
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  3.85E+003 
   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 = 160.3974 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.287E+005
      Log Koc:  5.863 

 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 = 1.868 (BCF = 73.83)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+011  hours   (1.53E+010 days)
    Half-Life from Model Lake : 4.007E+012  hours   (1.669E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000114        1.43         1000       
   Water     9.55            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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