ChemSpider 2D Image | (3S,5R)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)-3-piperidinecarboxamide | C27H29N3O4S

(3S,5R)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)-3-piperidinecarboxamide

  • Molecular FormulaC27H29N3O4S
  • Average mass491.602 Da
  • Monoisotopic mass491.187866 Da
  • ChemSpider ID10123936
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,5R)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
(3S,5R)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)-3-piperidinecarboxamide [ACD/IUPAC Name]
(3S,5R)-5-{[(4-Méthylphényl)sulfonyl]amino}-N-(9H-xanthén-9-ylméthyl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
(3s,5r)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9h-Xanthen-9-Ylmethyl)piperidine-3-Carboxamide
3-Piperidinecarboxamide, 5-[[(4-methylphenyl)sulfonyl]amino]-N-(9H-xanthen-9-ylmethyl)-, (3S,5R)- [ACD/Index Name]
0MJ

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 11.16
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 97.68
ACD/KOC (pH 7.4): 565.25
Polar Surface Area: 105 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 363.5±5.0 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-017  (Modified Grain method)
    Subcooled liquid VP: 1.08E-013 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):  0.04589
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.825E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -17.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1187
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8752  (months      )
   Biowin4 (Primary Survey Model) :   3.3272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1314
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2299
 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):  1.44E-011 Pa (1.08E-013 mm Hg)
  Log Koa (Koawin est  ): 21.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+005 
       Octanol/air (Koa) model:  4.11E+008 
   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 = 167.2004 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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    :  2.531E+007
      Log Koc:  7.403 

 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 = 2.128 (BCF = 134.4)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+016  hours   (7.919E+014 days)
    Half-Life from Model Lake : 2.073E+017  hours   (8.639E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       6.48e-006       1.54         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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