ChemSpider 2D Image | L-694247 | C20H21N5O3S

L-694247

  • Molecular FormulaC20H21N5O3S
  • Average mass411.477 Da
  • Monoisotopic mass411.136505 Da
  • ChemSpider ID116658

More details:






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

L-694,247
Methanesulfonamide, N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]- [ACD/Index Name]
N-[4-({5-[3-(2-Aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulfonamide [ACD/IUPAC Name]
N-[4-({5-[3-(2-Aminoéthyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}méthyl)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[4-({5-[3-(2-Aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methansulfonamid [German] [ACD/IUPAC Name]
[137403-12-4]
137403-12-4 [RN]
2-(5-(3-(4-(methylsulfonylamino)benzyl)-1,2,4-oxadiazol-5-yl)-1H-indole-3-yl)ethylamine
2-[5-[3-(4-Methylsulfonylamino)benzyl-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethanamine
C085632
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-694247 [DBID] [Wiki]
L 694247 [DBID]
NCGC00024787-01 [DBID]
Tocris-0781 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 692.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 372.5±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.36
Polar Surface Area: 135 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 292.8±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  348.3
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.582E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -16.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8153
   Biowin2 (Non-Linear Model)     :   0.3645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1668  (months      )
   Biowin4 (Primary Survey Model) :   3.1617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4716
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0472
 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):  2.39E-009 Pa (1.79E-011 mm Hg)
  Log Koa (Koawin est  ): 18.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  1.13E+006 
   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 = 290.7985 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.483 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    :  1.79E+005
      Log Koc:  5.253 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+015  hours   (5.74E+013 days)
    Half-Life from Model Lake : 1.503E+016  hours   (6.262E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       5.24e-007       0.883        1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr




                    

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