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Search term: DISQTNOHCGWIBI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzamide | C26H32N4O4S

N-[2-(1H-Indol-3-yl)ethyl]-2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID1581714

More details:






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

Benzamide, N-[2-(1H-indol-3-yl)ethyl]-2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-2-(4-morpholinyl)-5-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-[2-(1H-indol-3-yl)ethyl]-2-morpholino-5-piperidinosulfonyl-benzamide

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

MLS000055087 [DBID]
SMR000066724 [DBID]
ZINC02646900 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.42
ACD/KOC (pH 5.5): 1247.26
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.42
ACD/KOC (pH 7.4): 1247.29
Polar Surface Area: 103 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 378.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-017  (Modified Grain method)
    Subcooled liquid VP: 2.6E-014 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):  0.1632
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.925E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -18.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2233
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4851
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0033
 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):  3.47E-012 Pa (2.6E-014 mm Hg)
  Log Koa (Koawin est  ): 23.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+005 
       Octanol/air (Koa) model:  3.21E+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 = 340.3479 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.627 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    :  8.314E+004
      Log Koc:  4.920 

 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 = 2.603 (BCF = 401.3)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.585E+017  hours   (1.494E+016 days)
    Half-Life from Model Lake :  3.91E+018  hours   (1.629E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       5.25e-007       0.754        1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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