ChemSpider 2D Image | N-(Sulfanylacetyl)-L-phenylalanyl-L-phenylalanine | C20H22N2O4S

N-(Sulfanylacetyl)-L-phenylalanyl-L-phenylalanine

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID162614

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Phenylalanine, N-(2-mercaptoacetyl)-L-phenylalanyl- [ACD/Index Name]
N-(2-Sulfanylacétyl)-L-phénylalanyl-L-phénylalanine [French] [ACD/IUPAC Name]
N-(Sulfanylacetyl)-L-phenylalanyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-(Sulfanylacetyl)-L-phenylalanyl-L-phenylalanine [ACD/IUPAC Name]
(2S)-3-PHENYL-2-[(2S)-3-PHENYL-2-(2-SULFANYLACETAMIDO)PROPANAMIDO]PROPANOIC ACID
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanoic acid
110871-16-4 [RN]
2-Mercaptoacetyl-L-phenylalanyl-L-phenylalanine
2-Mercaptoacetyl-phenylalanylphenylalanine
L-Phenylalanine, N-(N-(mercaptoacetyl)-L-phenylalanyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 723.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 391.6±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 303.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-015  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  37.03
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2039.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.534E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4221
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0843
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1801
 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):  3.97E-010 Pa (2.98E-012 mm Hg)
  Log Koa (Koawin est  ): 17.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+003 
       Octanol/air (Koa) model:  8.38E+004 
   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 =  78.6406 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 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    :  8102
      Log Koc:  3.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.331E+013  hours   (3.055E+012 days)
    Half-Life from Model Lake : 7.998E+014  hours   (3.332E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       8.27e-005       3.26         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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