ChemSpider 2D Image | 3-(4-methoxyphenyl)-3-(1-pyrrolyl)-N-(2-thiazolyl)propanamide | C17H17N3O2S

3-(4-methoxyphenyl)-3-(1-pyrrolyl)-N-(2-thiazolyl)propanamide

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID2493547

More details:

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

1H-Pyrrole-1-propanamide, β-(4-methoxyphenyl)-N-2-thiazolyl- [ACD/Index Name]
3-(4-Methoxyphenyl)-3-(1H-pyrrol-1-yl)-N-(1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-3-(1H-pyrrol-1-yl)-N-(1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-3-(1H-pyrrol-1-yl)-N-(1,3-thiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)-3-(1-pyrrolyl)-N-(2-thiazolyl)propanamide
3-(4-methoxyphenyl)-3-(1H-pyrrol-1-yl)-N-1,3-thiazol-2-ylpropanamide
ZINC04076995

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

MLS000094096 [DBID]
SMR000029711 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.36
ACD/KOC (pH 5.5): 1323.50
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.23
ACD/KOC (pH 7.4): 1256.85
Polar Surface Area: 84 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 258.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  6.469
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -14.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9337
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1822
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5286
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 18.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  3.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0497 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.39E+004
      Log Koc:  4.378 

 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 = 2.110 (BCF = 128.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+013  hours   (6.038E+011 days)
    Half-Life from Model Lake : 1.581E+014  hours   (6.587E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       3.22e-008       1.67         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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