ChemSpider 2D Image | D-Cycloserine dimer | C6H12N4O4

D-Cycloserine dimer

  • Molecular FormulaC6H12N4O4
  • Average mass204.184 Da
  • Monoisotopic mass204.085861 Da
  • ChemSpider ID5362666

  • defined stereocentres - 2 of 2 defined stereocentres

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

(3R,6R)-3,6-Bis[(aminooxy)methyl]-2,5-piperazindion [German] [ACD/IUPAC Name]
(3R,6R)-3,6-Bis[(aminooxy)methyl]-2,5-piperazinedione [ACD/IUPAC Name]
(3R,6R)-3,6-Bis[(aminooxy)méthyl]-2,5-pipérazinedione [French] [ACD/IUPAC Name]
16337-02-3 [RN]
2,5-Piperazinedione, 3,6-bis[(aminooxy)methyl]-, (3R,6R)- [ACD/Index Name]
D-Cycloserine dimer
(3R,6R)-3,6-bis((aminooxy)methyl)piperazine-2,5-dione
(3R,6R)-3,6-bis(aminooxymethyl)piperazine-2,5-dione
(3R,6R)-3,6-bis[(aminooxy)methyl]piperazine-2,5-dione
D-Cycloserine dimer ;(3R,6R)-3,6-Bis[(aminooxy)methyl]-2,5-piperazinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01708922 [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: 718.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±3.0 kJ/mol
    Flash Point: 388.1±28.7 °C
    Index of Refraction: 1.502
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -2.71
    ACD/LogD (pH 5.5): -2.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 129 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 153.7±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) =  -4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  1e+006
       log Kow used: -4.46 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.254E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.46  (KowWin est)
  Log Kaw used:  -15.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0706
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.2695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1688
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 11.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.0762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9865 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.9
      Log Koc:  2.307 

 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: -4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.065E+014  hours   (1.277E+013 days)
    Half-Life from Model Lake : 3.343E+015  hours   (1.393E+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       2.89e-010       3.72         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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