ChemSpider 2D Image | Ro4368554 | C19H21N3O2S

Ro4368554

  • Molecular FormulaC19H21N3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293875

More details:






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

1H-Indole, 7-(4-methyl-1-piperazinyl)-3-(phenylsulfonyl)- [ACD/Index Name]
3-benzenesulfonyl-7-(4-methyl-piperazin-1-yl)-1H-indole
478082-99-4 [RN]
7-(4-Methyl-1-piperazinyl)-3-(phenylsulfonyl)-1H-indol [German] [ACD/IUPAC Name]
7-(4-Methyl-1-piperazinyl)-3-(phenylsulfonyl)-1H-indole [ACD/IUPAC Name]
7-(4-Méthyl-1-pipérazinyl)-3-(phénylsulfonyl)-1H-indole [French] [ACD/IUPAC Name]
MFCD16875430
Ro4368554
1h-indole,7-(4-methyl-1-piperazinyl)-3-(phenylsulfonyl)-
3-(BENZENESULFONYL)-7-(4-METHYLPIPERAZIN-1-YL)-1H-INDOLE

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

RO-4368554 [DBID]

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

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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  101.8
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2959
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9261  (months      )
   Biowin4 (Primary Survey Model) :   2.7638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3617
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5139
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  5.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.4178 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.809 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.667E+005
      Log Koc:  5.426 

 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 = 1.788 (BCF = 61.38)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.84E+012  hours   (2.434E+011 days)
    Half-Life from Model Lake : 6.371E+013  hours   (2.655E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       2.51e-007       0.827        1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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