ChemSpider 2D Image | (1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl}-1,2,3,4-butanetetrol | C12H20N2O7

(1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl}-1,2,3,4-butanetetrol

  • Molecular FormulaC12H20N2O7
  • Average mass304.296 Da
  • Monoisotopic mass304.127045 Da
  • ChemSpider ID66154

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl}-1,2,3,4-butanetetrol [ACD/IUPAC Name]
(1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl}-1,2,3,4-butanetétrol [French] [ACD/IUPAC Name]
(1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl}-1,2,3,4-butantetrol [German] [ACD/IUPAC Name]
1,2,3,4-Butanetetrol, 1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]-2-pyrazinyl]-, (1R,2S,3R)- [ACD/Index Name]
(1R,2S,3R)-1-(5-((2S,3R)-2,3,4-Trihydroxybutyl)pyrazin-2-yl)butane-1,2,3,4-tetraol
(1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl]-1,2,3,4-butanetetrol
(1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
(1r,2s,3r)-1-{5-[(2s,3r)-2,3,4-trihydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol
1,2,3,4-Butanetetrol, 1-(5-(2,3,4-trihydroxybutyl)pyrazinyl)-, (1R-(1R*(2S*,3R*),2S*,3R*))-
1,2,3,4-Butanetetrol,1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]-2-pyrazinyl]-, (1R,2S,3R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 270912 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 712.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.3±3.0 kJ/mol
    Flash Point: 384.4±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 7
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -6.31
    ACD/LogD (pH 5.5): -4.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 167 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 103.3±3.0 dyne/cm
    Molar Volume: 192.3±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) =  -4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-015  (Modified Grain method)
    Subcooled liquid VP: 8.68E-013 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: -4.45 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.45  (KowWin est)
  Log Kaw used:  -16.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7685
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5716  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2463  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7819
   Biowin6 (MITI Non-Linear Model):   0.8331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8744
 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):  1.16E-010 Pa (8.68E-013 mm Hg)
  Log Koa (Koawin est  ): 11.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+004 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3004 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.129 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    :  76.56
      Log Koc:  1.884 

 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: -4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.008E+014  hours   (2.503E+013 days)
    Half-Life from Model Lake : 6.554E+015  hours   (2.731E+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       9.39e-005       4.26         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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