ChemSpider 2D Image | N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamide | C21H22N2O2S

N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamide

  • Molecular FormulaC21H22N2O2S
  • Average mass366.477 Da
  • Monoisotopic mass366.140198 Da
  • ChemSpider ID3490660

More details:

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

Benzamide, N-(5-ethyl-4-phenyl-2-thiazolyl)-4-propoxy- [ACD/Index Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamide [ACD/IUPAC Name]
N-(5-Éthyl-4-phényl-1,3-thiazol-2-yl)-4-propoxybenzamide [French] [ACD/IUPAC Name]
438228-46-7 [RN]
AC1N7S6N
AGN-PC-0L8IO8
AKOS003294923
MCULE-8948322064
MFCD03466694
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41171533 [DBID]
ZINC02755184 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5140.65
    ACD/KOC (pH 5.5): 15709.98
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2515.03
    ACD/KOC (pH 7.4): 7686.00
    Polar Surface Area: 79 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 306.1±3.0 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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  0.01989
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0979
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2241  (months      )
   Biowin4 (Primary Survey Model) :   3.5379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4234
 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):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  1.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9356 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.752E+004
      Log Koc:  4.760 

 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 = 4.163 (BCF = 1.455e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+011  hours   (4.579E+009 days)
    Half-Life from Model Lake : 1.199E+012  hours   (4.995E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       3.83e-005       7.14         1000       
   Water     1.8             1.44e+003    1000       
   Soil      46.4            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 5.67e+003 hr

    Click to predict properties on the Chemicalize site


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