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Search term: MF = 'C_{20}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-2-naphthalenesulfonamide | C20H18N2O2S

N-[2-(1H-Indol-3-yl)ethyl]-2-naphthalenesulfonamide

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID2019365

More details:

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

2-Naphthalenesulfonamide, N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)éthyl]-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
(2-indol-3-ylethyl)(2-naphthylsulfonyl)amine
(2-Indol-3-ylethyl)(2-naphthylsulphonyl)amine
372109-24-5 [RN]
MFCD00245142 [MDL number]
MS-6921
N-[2-(1H-indol-3-yl)ethyl]naphthalene-2-sulfonamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 614.2±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±32.1 °C
Index of Refraction: 1.702
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.57
ACD/KOC (pH 5.5): 3787.70
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 700.52
ACD/KOC (pH 7.4): 3787.44
Polar Surface Area: 70 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 263.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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):  0.1072
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6354
   Biowin2 (Non-Linear Model)     :   0.1993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2381
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4049
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8328 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.123E+006
      Log Koc:  6.050 

 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 = 2.590 (BCF = 389.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.893E+008  hours   (2.872E+007 days)
    Half-Life from Model Lake :  7.52E+009  hours   (3.133E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00937         1.21         1000       
   Water     11.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  5.13            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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