ChemSpider 2D Image | CYCLO(-SER-TYR) | C12H14N2O4

CYCLO(-SER-TYR)

  • Molecular FormulaC12H14N2O4
  • Average mass250.251 Da
  • Monoisotopic mass250.095352 Da
  • ChemSpider ID2339661

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-3-(4-Hydroxybenzyl)-6-(hydroxymethyl)-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-(4-Hydroxybenzyl)-6-(hydroxymethyl)-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-(4-Hydroxybenzyl)-6-(hydroxyméthyl)-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-, (3S,6S)- [ACD/Index Name]
21754-31-4 [RN]
CYCLO(-SER-TYR)
(3S,6S)-3-(4-Hydroxybenzyl)-6-(hydroxymethyl)piperazine-2,5-dione
(3S,6S)-3-(HYDROXYMETHYL)-6-[(4-HYDROXYPHENYL)METHYL]PIPERAZINE-2,5-DIONE
[21754-31-4] [RN]
2,5-Piperazinedione, 3-(hydroxymethyl)-6-((4-hydroxyphenyl)methyl)-, (3S-cis)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04899717 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 679.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 364.5±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.68
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.49
    ACD/LogD (pH 7.4): -0.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.46
    Polar Surface Area: 99 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 186.8±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-014  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  4.935e+004
       log Kow used: -1.23 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.009E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -16.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3779
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.2874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4848
 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):  1.06E-009 Pa (7.93E-012 mm Hg)
  Log Koa (Koawin est  ): 15.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  380 
   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 =  82.9500 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 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    :  63.72
      Log Koc:  1.804 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.97E+014  hours   (4.154E+013 days)
    Half-Life from Model Lake : 1.088E+016  hours   (4.532E+014 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       2.26e-006       3.09         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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