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Search term: OVCHOQCIFPQYAN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)propyl]sulfanyl}-3-phenylpropanoic acid | C17H25NO4S

2-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)propyl]sulfanyl}-3-phenylpropanoic acid

  • Molecular FormulaC17H25NO4S
  • Average mass339.450 Da
  • Monoisotopic mass339.150421 Da
  • ChemSpider ID169300

More details:

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

2-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)propyl]sulfanyl}-3-phenylpropanoic acid [ACD/IUPAC Name]
2-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)propyl]sulfanyl}-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide 2-{[2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propyl]sulfanyl}-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]propyl]thio]- [ACD/Index Name]
117345-97-8 [RN]
13682-25-2 [RN]
2-({2-[(TERT-BUTOXYCARBONYL)AMINO]PROPYL}SULFANYL)-3-PHENYLPROPANOIC ACID
Boc-ala-thiomethylene-phe-OH
Boc-ala-ψ(CH2S)-phe-OH
tert-Butoxycarbonylalanyl-ψ-thiomethylene-phenylalanine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 495.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 253.6±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 8.91
ACD/KOC (pH 5.5): 48.12
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 101 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 292.5±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 8.44E-007 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):  12.5
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.576E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7370
   Biowin2 (Non-Linear Model)     :   0.6210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3161
 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):  0.000113 Pa (8.44E-007 mm Hg)
  Log Koa (Koawin est  ): 16.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  9.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3996 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2494
      Log Koc:  3.397 

 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: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+011  hours   (1.474E+010 days)
    Half-Life from Model Lake : 3.858E+012  hours   (1.608E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       5.05e-008       4.9          1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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