ChemSpider 2D Image | SB656104 | C25H30ClN3O3S

SB656104

  • Molecular FormulaC25H30ClN3O3S
  • Average mass488.042 Da
  • Monoisotopic mass487.169647 Da
  • ChemSpider ID8204007

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Indole, 6-[[(2R)-2-[2-[4-(4-chlorophenoxy)-1-piperidinyl]ethyl]-1-pyrrolidinyl]sulfonyl]- [ACD/Index Name]
6-{[(2R)-2-{2-[4-(4-Chlorophenoxy)-1-piperidinyl]ethyl}-1-pyrrolidinyl]sulfonyl}-1H-indole [ACD/IUPAC Name]
6-{[(2R)-2-{2-[4-(4-Chlorophénoxy)-1-pipéridinyl]éthyl}-1-pyrrolidinyl]sulfonyl}-1H-indole [French] [ACD/IUPAC Name]
6-{[(2R)-2-{2-[4-(4-chlorophenoxy)piperidin-1-yl]ethyl}pyrrolidin-1-yl]sulfonyl}-1H-indole
6-{[(2R)-2-{2-[4-(4-Chlorphenoxy)-1-piperidinyl]ethyl}-1-pyrrolidinyl]sulfonyl}-1H-indol [German] [ACD/IUPAC Name]
SB656104
446020-51-5 [RN]
6-((R)-2-{2-[4-(4-Chloro-phenoxy)-piperidin-1-yl]-ethyl}-pyrrolidine-1-sulfonyl)-1H-indole
6-(2-{2-[4-(4-Chloro-phenoxy)-piperidin-1-yl]-ethyl}-pyrrolidine-1-sulfonyl)-1H-indole
6-[(2R)-2-[2-[4-(4-chlorophenoxy)piperidin-1-yl]ethyl]pyrrolidin-1-yl]sulfonyl-1H-indole
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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: 663.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.3±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 132.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 10.09
ACD/KOC (pH 5.5): 31.18
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 446.79
ACD/KOC (pH 7.4): 1381.30
Polar Surface Area: 74 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 372.0±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.2763
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -13.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2594
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2875
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0311
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  1.49E+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 = 185.5138 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 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    :  9.108E+006
      Log Koc:  6.959 

 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 = 3.356 (BCF = 2268)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+012  hours   (7.167E+010 days)
    Half-Life from Model Lake : 1.876E+013  hours   (7.818E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000143        1.38         1000       
   Water     2.43            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  21.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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