ChemSpider 2D Image | 3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-N-(phenylsulfonyl)-L-alanine | C14H20N2O6S

3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-N-(phenylsulfonyl)-L-alanine

  • Molecular FormulaC14H20N2O6S
  • Average mass344.383 Da
  • Monoisotopic mass344.104218 Da
  • ChemSpider ID2036760

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-N-(phenylsulfonyl)-L-alanin [German] [ACD/IUPAC Name]
3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-N-(phenylsulfonyl)-L-alanine [ACD/IUPAC Name]
3-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-N-(phénylsulfonyl)-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-N-(phenylsulfonyl)- [ACD/Index Name]
(2S)-2-BENZENESULFONAMIDO-3-[(TERT-BUTOXYCARBONYL)AMINO]PROPANOIC ACID
(2S)-2-BENZENESULFONAMIDO-3-{[(TERT-BUTOXY)CARBONYL]AMINO}PROPANOIC ACID
(S)-BOC-3-AMINO-2-(PHENYLSULFONYLAMINO)-PROPIONIC ACID
(s)-boc-3-amino-2-(phenylsulfonylamino)-propionicacid
[342888-28-2] [RN]
342888-28-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.547
    Molar Refractivity: 83.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 130 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 262.9±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-010  (Modified Grain method)
    Subcooled liquid VP: 7.22E-008 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):  2358
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -13.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6800
   Biowin2 (Non-Linear Model)     :   0.4618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0511
 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):  9.63E-006 Pa (7.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3986 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.9
      Log Koc:  2.288 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+012  hours   (8.983E+010 days)
    Half-Life from Model Lake : 2.352E+013  hours   (9.799E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.15e-007       8.73         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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