ChemSpider 2D Image | (3S,5R)-N-(2,2-Diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidinecarboxamide | C27H31N3O3S

(3S,5R)-N-(2,2-Diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidinecarboxamide

  • Molecular FormulaC27H31N3O3S
  • Average mass477.618 Da
  • Monoisotopic mass477.208618 Da
  • ChemSpider ID10166179

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,5R)-N-(2,2-Diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidincarboxamid [German] [ACD/IUPAC Name]
(3S,5R)-N-(2,2-Diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidinecarboxamide [ACD/IUPAC Name]
(3S,5R)-N-(2,2-Diphényléthyl)-5-{[(4-méthylphényl)sulfonyl]amino}-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
(3s,5r)-N-(2,2-Diphenylethyl)-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide
3-Piperidinecarboxamide, N-(2,2-diphenylethyl)-5-[[(4-methylphenyl)sulfonyl]amino]-, (3S,5R)- [ACD/Index Name]
0M3

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 15.68
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 160.42
ACD/KOC (pH 7.4): 790.20
Polar Surface Area: 96 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 377.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-016  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  1.29
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -16.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2497
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0082  (months      )
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2686
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1624
 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):  5.79E-011 Pa (4.34E-013 mm Hg)
  Log Koa (Koawin est  ): 19.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+004 
       Octanol/air (Koa) model:  2.09E+007 
   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 = 164.6102 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 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    :  1.401E+007
      Log Koc:  7.146 

 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 = 1.903 (BCF = 80.05)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+015  hours   (7.749E+013 days)
    Half-Life from Model Lake : 2.029E+016  hours   (8.454E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.54e-005       1.56         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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