ChemSpider 2D Image | Pulcherriminic acid | C12H20N2O4

Pulcherriminic acid

  • Molecular FormulaC12H20N2O4
  • Average mass256.298 Da
  • Monoisotopic mass256.142303 Da
  • ChemSpider ID10519216

More details:

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

1,4-Dioxyde de 3,6-diisobutyl-2,5-pyrazinediol [French] [ACD/IUPAC Name]
2,5-Diisobutyl-3,6-dihydroxy-pyrazine-1,4-dioxide
2,5-Pyrazinediol, 3,6-bis(2-methylpropyl)-, 1,4-dioxide [ACD/Index Name]
3,6-Diisobutyl-2,5-pyrazindiol-1,4-dioxid [German] [ACD/IUPAC Name]
3,6-Diisobutyl-2,5-pyrazinediol 1,4-dioxide [ACD/IUPAC Name]
Pulcherriminic acid
2,5-Dihydroxy-3,6-bis(2-methylpropyl)pyrazine bis-N-oxide
3,6-diisobutylpyrazine-2,5-diol 1,4-dioxide
957-86-8 [RN]
C20515
  • Miscellaneous

    • Chemical Class:

      A pyrazine <element>N</element>-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(<stereo>L</stereo>-leucyl-<stereo>L</stereo>-leucyl). ChEBI CHEBI:71599
      A pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of ; cyclo(L-leucyl-L- leucyl). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71599
      A pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-le ucyl). ChEBI CHEBI:71599

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 312.9±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 108.62
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 25.15
Polar Surface Area: 91 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 204.6±7.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  25.84
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.248E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9655
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1390
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1040
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4923 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+004
      Log Koc:  4.046 

 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 = 1.928 (BCF = 84.81)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.298E+007  hours   (5.41E+005 days)
    Half-Life from Model Lake : 1.416E+008  hours   (5.902E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00359         15.6         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.691           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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