ChemSpider 2D Image | (2S)-2-[({1-[(2S)-2-Ammonio-4-(methylsulfanyl)butanoyl]-4-piperidinyl}carbonyl)amino]propanoate | C14H25N3O4S

(2S)-2-[({1-[(2S)-2-Ammonio-4-(methylsulfanyl)butanoyl]-4-piperidinyl}carbonyl)amino]propanoate

  • Molecular FormulaC14H25N3O4S
  • Average mass331.431 Da
  • Monoisotopic mass331.156586 Da
  • ChemSpider ID1410964

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[({1-[(2S)-2-Ammonio-4-(methylsulfanyl)butanoyl]-4-piperidinyl}carbonyl)amino]propanoat [German] [ACD/IUPAC Name]
(2S)-2-[({1-[(2S)-2-Ammonio-4-(methylsulfanyl)butanoyl]-4-piperidinyl}carbonyl)amino]propanoate [ACD/IUPAC Name]
(2S)-2-[({1-[(2S)-2-Ammonio-4-(méthylsulfanyl)butanoyl]-4-pipéridinyl}carbonyl)amino]propanoate [French] [ACD/IUPAC Name]
1-Piperidineethanaminium, 4-[[[(1S)-1-carboxyethyl]amino]carbonyl]-α-[2-(methylthio)ethyl]-β-oxo-, inner salt, (αS)- [ACD/Index Name]
(2S)-2-({1-[(2S)-2-AMINO-4-(METHYLSULFANYL)BUTANOYL]PIPERIDIN-4-YL}FORMAMIDO)PROPANOIC ACID

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

ZINC02153316 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 634.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 337.6±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 3.24E-010 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):  1587
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.479E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -17.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2366
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7474  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8151
 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):  4.32E-008 Pa (3.24E-010 mm Hg)
  Log Koa (Koawin est  ): 16.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.4 
       Octanol/air (Koa) model:  5.25E+003 
   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 = 101.5809 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  183.2
      Log Koc:  2.263 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.78E+015  hours   (1.992E+014 days)
    Half-Life from Model Lake : 5.214E+016  hours   (2.173E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.18e-008       2.53         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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