ChemSpider 2D Image | TRISERINE | C9H17N3O7

TRISERINE

  • Molecular FormulaC9H17N3O7
  • Average mass279.247 Da
  • Monoisotopic mass279.106659 Da
  • ChemSpider ID5378719

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-({N-[(2S)-2-Ammonio-3-hydroxypropanoyl]-L-seryl}amino)-3-hydroxypropanoat [German] [ACD/IUPAC Name]
(2S)-2-({N-[(2S)-2-Ammonio-3-hydroxypropanoyl]-L-seryl}amino)-3-hydroxypropanoate [ACD/IUPAC Name]
(2S)-2-({N-[(2S)-2-Ammonio-3-hydroxypropanoyl]-L-séryl}amino)-3-hydroxypropanoate [French] [ACD/IUPAC Name]
6620-98-0 [RN]
E1I56B264V
L-Serine, N-[(2S)-2-ammonio-3-hydroxy-1-oxopropyl]-L-seryl-, inner salt [ACD/Index Name]
ser-ser-ser
TRISERINE
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
(S)-2-((S)-2-((S)-2-Amino-3-hydroxypropanamido)-3-hydroxypropanamido)-3-hydroxypropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02516117 [DBID]

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

    Density:
    Boiling Point: 853.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 141.0±6.0 kJ/mol
    Flash Point: 470.0±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -3.06
    ACD/LogD (pH 5.5): -5.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 187 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) =  -3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-019  (Modified Grain method)
    Subcooled liquid VP: 2.77E-016 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):  1e+006
       log Kow used: -3.66 (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 :   9.02E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.821E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.66  (KowWin est)
  Log Kaw used:  -21.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7376
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3426  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6729  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8287
   Biowin6 (MITI Non-Linear Model):   0.7479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0431
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.69E-014 Pa (2.77E-016 mm Hg)
  Log Koa (Koawin est  ): 17.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+007 
       Octanol/air (Koa) model:  1.46E+005 
   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 =  93.7779 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 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    :  10
      Log Koc:  1.000 

 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: -3.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+020  hours   (4.52E+018 days)
    Half-Life from Model Lake : 1.183E+021  hours   (4.93E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.78e-006       2.74         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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