ChemSpider 2D Image | S-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}homocysteine | C11H21NO4S

S-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}homocysteine

  • Molecular FormulaC11H21NO4S
  • Average mass263.354 Da
  • Monoisotopic mass263.119141 Da
  • ChemSpider ID10481860

More details:

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

Homocysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-ethyl- [ACD/Index Name]
S-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}homocystein [German] [ACD/IUPAC Name]
S-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}homocysteine [ACD/IUPAC Name]
S-Éthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}homocystéine [French] [ACD/IUPAC Name]
(S)-2-((tert-Butoxycarbonyl)amino)-4-(ethylthio)butanoic acid
108329-74-4 [RN]
16947-91-4 [RN]
2-((tert-butoxycarbonyl)amino)-4-(ethylthio)butanoic acid
2-((tert-butoxycarbonyl)amino)-4-(ethylthio)butanoic acid(WXC09570)
2-{[(tert-butoxy)carbonyl]amino}-4-(ethylsulfanyl)butanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 426.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±6.0 kJ/mol
    Flash Point: 211.7±27.3 °C
    Index of Refraction: 1.498
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.57
    ACD/LogD (pH 7.4): -1.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 231.4±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-006  (Modified Grain method)
    Subcooled liquid VP: 6.35E-005 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):  863.5
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6369.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -10.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5905
   Biowin2 (Non-Linear Model)     :   0.3097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2332
   Biowin6 (MITI Non-Linear Model):   0.1349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2825
 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):  0.00847 Pa (6.35E-005 mm Hg)
  Log Koa (Koawin est  ): 12.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6705 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.6
      Log Koc:  1.849 

 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: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+009  hours   (5.257E+007 days)
    Half-Life from Model Lake : 1.376E+010  hours   (5.735E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       7.18e-006       7            1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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