ChemSpider 2D Image | 5-[2-(2-Chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrole-3-carboxamide | C26H32ClN3O2S

5-[2-(2-Chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrole-3-carboxamide

  • Molecular FormulaC26H32ClN3O2S
  • Average mass486.069 Da
  • Monoisotopic mass485.190369 Da
  • ChemSpider ID3086454

More details:

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

1H-Pyrrole-3-carboxamide, 5-[2-(2-chlorophenyl)-4-thiazolyl]-N-(cyclohexylmethyl)-1-(3-methoxypropyl)-2-methyl- [ACD/Index Name]
5-[2-(2-Chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrole-3-carboxamide [ACD/IUPAC Name]
5-[2-(2-Chlorophényl)-1,3-thiazol-4-yl]-N-(cyclohexylméthyl)-1-(3-méthoxypropyl)-2-méthyl-1H-pyrrole-3-carboxamide [French] [ACD/IUPAC Name]
5-[2-(2-Chlorphenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrol-3-carboxamid [German] [ACD/IUPAC Name]

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: 1.632
Molar Refractivity: 136.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14027.44
ACD/KOC (pH 5.5): 32356.68
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14030.92
ACD/KOC (pH 7.4): 32364.71
Polar Surface Area: 84 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 382.8±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-012 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):  0.0004793
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -14.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2512
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7807  (months      )
   Biowin4 (Primary Survey Model) :   3.1083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1997
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8719
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 22.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  4.31E+009 
   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 = 135.2885 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.843E+006
      Log Koc:  6.585 

 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 = 4.352 (BCF = 2.249e+004)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.332E+013  hours   (1.805E+012 days)
    Half-Life from Model Lake : 4.725E+014  hours   (1.969E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000103        1.9          1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.17e+003 hr

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