ChemSpider 2D Image | E-6837 | C22H22ClN3O2S

E-6837

  • Molecular FormulaC22H22ClN3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294027

More details:

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

2-Naphthalenesulfonamide, 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]- [ACD/Index Name]
528859-61-2 [RN]
5-Chlor-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-2-naphthalenesulfonamide
5-Chloro-N-{3-[2-(diméthylamino)éthyl]-1H-indol-5-yl}-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
5-Chloro-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-2-naphthalenesulfonamide [ACD/IUPAC Name]
5-chloro-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}naphthalene-2-sulfonamide
N-(3-(2-dimethylaminoethyl)-1H-indol-5-yl)-5-chloronaphthalene-2-sulfonamide
2-NAPHTHALENESULFONAMIDE,5-CHLORO-N-[3-[2-(DIMETHYLAMINO)ETHYL]-1H-INDOL-5-YL]-
5-chloro-N-(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)naphthalene-2-sulfonamide
More...

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

E-6837 [DBID] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  0.2818
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -13.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2108
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7084  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5630
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8503
 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):  7.45E-009 Pa (5.59E-011 mm Hg)
  Log Koa (Koawin est  ): 17.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  7.5E+004 
   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 = 280.3625 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.468 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    :  5.071E+006
      Log Koc:  6.705 

 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 = 2.690 (BCF = 490)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.026E+011  hours   (2.511E+010 days)
    Half-Life from Model Lake : 6.574E+012  hours   (2.739E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       9.18e-005       0.916        1000       
   Water     3.7             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.41            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

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