ChemSpider 2D Image | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE | C25H27ClN4O2S

1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

  • Molecular FormulaC25H27ClN4O2S
  • Average mass483.026 Da
  • Monoisotopic mass482.154327 Da
  • ChemSpider ID5022664

More details:

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

1-{[5-(5-Chlor-2-thienyl)-1,2-oxazol-3-yl]methyl}-N-(1-isopropyl-4-piperidinyl)-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
1-{[5-(5-Chloro-2-thienyl)-1,2-oxazol-3-yl]methyl}-N-(1-isopropyl-4-piperidinyl)-1H-indole-2-carboxamide [ACD/IUPAC Name]
1-{[5-(5-Chloro-2-thiényl)-1,2-oxazol-3-yl]méthyl}-N-(1-isopropyl-4-pipéridinyl)-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
1H-Indole-2-carboxamide, 1-[[5-(5-chloro-2-thienyl)-3-isoxazolyl]methyl]-N-[1-(1-methylethyl)-4-piperidinyl]- [ACD/Index Name]
1-((5-(5-chlorothiophen-2-yl)isoxazol-3-yl)methyl)-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide
1-[[5-(5-CHLORO-2-THIENYL)-3-ISOXAZOLYL]METHYL]-N-[1-(1-METHYLETHYL)-4-PIPERIDINYL]-1H-INDOLE-2-CARBOXAMIDE
1-[[5-(5-Chlorothien-2-yl)isoxazol-3-yl]methyl]-1H-indole-2-carboxylic acid N-(1-isopropylpiperidin-4-yl)amide
1-[5-(5-chlorothiophen-2-yl)isoxazol-3-ylmethyl]-1H-indole-2-carboxylic acid (1-isopropylpiperidin-4-yl)amide
1H-Indole-2-carboxamide,1-[[5-(5-chloro-2-thienyl)-3-isoxazolyl]methyl]-N-[1-(1-methylethyl)-4-piperidinyl]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 712.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.7±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.50
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 7.98
ACD/KOC (pH 7.4): 38.28
Polar Surface Area: 92 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 348.9±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.006695
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -16.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6161  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7453
 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):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 22.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  1.56E+010 
   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 = 301.2000 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.568 Min
   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    :  2.633E+007
      Log Koc:  7.420 

 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 = 3.932 (BCF = 8558)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+015  hours   (1.327E+014 days)
    Half-Life from Model Lake : 3.475E+016  hours   (1.448E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       5.28e-007       0.852        1000       
   Water     1.17            4.32e+003    1000       
   Soil      60.4            8.64e+003    1000       
   Sediment  38.4            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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