ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S,3R)-4-{[(4-fluorophenyl)sulfonyl](2-methyl-2-propen-1-yl)amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate | C25H33FN2O5S

2-Methyl-2-propanyl [(2S,3R)-4-{[(4-fluorophenyl)sulfonyl](2-methyl-2-propen-1-yl)amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC25H33FN2O5S
  • Average mass492.603 Da
  • Monoisotopic mass492.209412 Da
  • ChemSpider ID414963

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,3R)-4-{[(4-Fluorophényl)sulfonyl](2-méthyl-2-propén-1-yl)amino}-3-hydroxy-1-phényl-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S,3R)-4-{[(4-fluorophenyl)sulfonyl](2-methyl-2-propen-1-yl)amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S,3R)-4-{[(4-fluorphenyl)sulfonyl](2-methyl-2-propen-1-yl)amino}-3-hydroxy-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[[(4-fluorophenyl)sulfonyl](2-methyl-2-propen-1-yl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-((1S,2R)-3-{[(4-Fluorophenyl)sulfonyl](2-methylprop-2-enyl)amino}-2-hydroxy-1-benzylpropyl)(tert-butoxy)carboxamide

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

AIDS072801 [DBID]
AIDS-072801 [DBID]

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: 1.557
Molar Refractivity: 131.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5077.67
ACD/KOC (pH 5.5): 15635.35
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5077.48
ACD/KOC (pH 7.4): 15634.73
Polar Surface Area: 104 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 407.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-012 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):  0.07803
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0599
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5519  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5209
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8729
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 19.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  3.23E+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 = 113.0494 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.564E+005
      Log Koc:  5.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.266 (BCF = 184.3)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+013  hours   (5.809E+011 days)
    Half-Life from Model Lake : 1.521E+014  hours   (6.338E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000165        2.07         1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  8.24            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement