ChemSpider 2D Image | (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide | C26H31N3O4S

(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide

  • Molecular FormulaC26H31N3O4S
  • Average mass481.607 Da
  • Monoisotopic mass481.203522 Da
  • ChemSpider ID4450723

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamid [German] [ACD/IUPAC Name]
(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide [ACD/IUPAC Name]
(2R)-2-(3-Biphénylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-méthylpentanamide [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-3-acetamide, N-[(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl]-α-(2-methylpropyl)-, (αR)- [ACD/Index Name]
1-[2-(3-biphenyl)-4-methylvaleryl)]amino-3-(2-pyridylsulfonyl)amino-2-propanone
HHG
I10

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 568.22
ACD/KOC (pH 5.5): 3260.46
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 566.55
ACD/KOC (pH 7.4): 3250.93
Polar Surface Area: 117 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 396.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-020  (Modified Grain method)
    Subcooled liquid VP: 1.12E-016 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):  3.442
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -18.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.6719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9736  (months      )
   Biowin4 (Primary Survey Model) :   3.4054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3216
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4746
 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):  1.49E-014 Pa (1.12E-016 mm Hg)
  Log Koa (Koawin est  ): 20.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+008 
       Octanol/air (Koa) model:  2.18E+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 =  51.8004 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.478 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    :  6.159E+005
      Log Koc:  5.790 

 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 = 0.846 (BCF = 7.016)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.589E+016  hours   (2.745E+015 days)
    Half-Life from Model Lake : 7.188E+017  hours   (2.995E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00186         4.96         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.206           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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