ChemSpider 2D Image | N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamide | C24H28N2O3S

N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamide

  • Molecular FormulaC24H28N2O3S
  • Average mass424.556 Da
  • Monoisotopic mass424.182068 Da
  • ChemSpider ID1281324

More details:

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

Butanamide, N-[4-(4-ethoxyphenyl)-2-thiazolyl]-4-(4-propylphenoxy)- [ACD/Index Name]
N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamid [German] [ACD/IUPAC Name]
N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamide [ACD/IUPAC Name]
N-[4-(4-Éthoxyphényl)-1,3-thiazol-2-yl]-4-(4-propylphénoxy)butanamide [French] [ACD/IUPAC Name]
786661-21-0 [RN]
N-[4-(4-ethoxyphenyl)(1,3-thiazol-2-yl)]-4-(4-propylphenoxy)butanamide

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

ZINC01787225 [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: 1.593
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10683.57
ACD/KOC (pH 5.5): 26621.93
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10563.18
ACD/KOC (pH 7.4): 26321.93
Polar Surface Area: 89 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 361.7±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.52E-011 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):  0.002555
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -13.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0741
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0156  (months      )
   Biowin4 (Primary Survey Model) :   3.5263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2323
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3856
 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):  7.36E-009 Pa (5.52E-011 mm Hg)
  Log Koa (Koawin est  ): 20.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  1.33E+008 
   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 =  72.0903 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.557E+005
      Log Koc:  5.551 

 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 = 4.643 (BCF = 4.394e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+012  hours   (1.279E+011 days)
    Half-Life from Model Lake : 3.349E+013  hours   (1.395E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       2.55e-005       3.56         1000       
   Water     1.32            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement