ChemSpider 2D Image | N-(4-{[2-(1H-Indol-3-yl)ethyl]sulfamoyl}phenyl)acetamide | C18H19N3O3S

N-(4-{[2-(1H-Indol-3-yl)ethyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID3795453

More details:

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

Acetamide, N-[4-[[[2-(1H-indol-3-yl)ethyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[2-(1H-Indol-3-yl)ethyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[2-(1H-Indol-3-yl)ethyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[2-(1H-Indol-3-yl)éthyl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
33284-06-9 [RN]
MFCD00245478 [MDL number]
MS-7096
N-(4-(((2-(1H-INDOL-3-YL)ETHYL)AMINO)SULFONYL)PHENYL)ACETAMIDE
N-(4-(((2-INDOL-3-YLETHYL)AMINO)SULFONYL)PHENYL)ETHANAMIDE
N-(4-{[(2-indol-3-ylethyl)amino]sulfonyl}phenyl)acetamide
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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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.29
ACD/KOC (pH 5.5): 669.96
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.29
ACD/KOC (pH 7.4): 669.93
Polar Surface Area: 99 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 262.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  18.51
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.158E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -15.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8422
   Biowin2 (Non-Linear Model)     :   0.7688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1565
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7660
 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):  9.84E-009 Pa (7.38E-011 mm Hg)
  Log Koa (Koawin est  ): 18.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  2.55E+005 
   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 = 214.5894 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   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    :  2.33E+004
      Log Koc:  4.367 

 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 = 1.536 (BCF = 34.34)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.919E+013  hours   (2.466E+012 days)
    Half-Life from Model Lake : 6.457E+014  hours   (2.691E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       3.09e-006       1.2          1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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