ChemSpider 2D Image | 2-Amino-3-hydroxy-2-methylpropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate | C22H28FN3O6S

2-Amino-3-hydroxy-2-methylpropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate

  • Molecular FormulaC22H28FN3O6S
  • Average mass481.538 Da
  • Monoisotopic mass481.168274 Da
  • ChemSpider ID9504080

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

2-Amino-3-hydroxy-2-methylpropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate [ACD/IUPAC Name]
2-Amino-3-hydroxy-2-methylpropyl-3-{[(1R)-1-(4-fluorphenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
3-{[(1R)-1-(4-Fluorophényl)éthyl]carbamoyl}-5-[méthyl(méthylsulfonyl)amino]benzoate de 2-amino-3-hydroxy-2-méthylpropyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]carbonyl]-5-[methyl(methylsulfonyl)amino]-, 2-amino-3-hydroxy-2-methylpropyl ester [ACD/Index Name]

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: 1.590
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.60
Polar Surface Area: 147 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 359.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-018  (Modified Grain method)
    Subcooled liquid VP: 2.53E-015 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):  46.03
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.556E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -20.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2213
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7864  (months      )
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1776
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4853
 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):  3.37E-013 Pa (2.53E-015 mm Hg)
  Log Koa (Koawin est  ): 21.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+006 
       Octanol/air (Koa) model:  1.33E+009 
   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 =  47.2351 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 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    :  440.2
      Log Koc:  2.644 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.285E-002  L/mol-sec
  Kb Half-Life at pH 8:     244.221  days   
  Kb Half-Life at pH 7:       6.686  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.169 (BCF = 0.6778)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.397E+018  hours   (3.499E+017 days)
    Half-Life from Model Lake : 9.161E+019  hours   (3.817E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1e-006          5.43         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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