ChemSpider 2D Image | 6-Deoxy-1-O-{[6-(3-methyl-2-buten-1-yl)-1-phenazinyl]carbonyl}-alpha-L-talopyranose | C24H26N2O6

6-Deoxy-1-O-{[6-(3-methyl-2-buten-1-yl)-1-phenazinyl]carbonyl}-α-L-talopyranose

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID2333120

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-Deoxy-1-O-{[6-(3-methyl-2-buten-1-yl)-1-phenazinyl]carbonyl}-α-L-talopyranose [ACD/IUPAC Name]
6-Desoxy-1-O-{[6-(3-methyl-2-buten-1-yl)-1-phenazinyl]carbonyl}-α-L-talopyranose [German] [ACD/IUPAC Name]
6-Désoxy-1-O-{[6-(3-méthyl-2-butén-1-yl)-1-phénazinyl]carbonyl}-α-L-talopyranose [French] [ACD/IUPAC Name]
α-L-Talopyranose, 6-deoxy-1-O-[[6-(3-methyl-2-buten-1-yl)-1-phenazinyl]carbonyl]- [ACD/Index Name]
(2S,3R,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL 6-(3-METHYLBUT-2-EN-1-YL)PHENAZINE-1-CARBOXYLATE
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 6-(3-methylbut-2-enyl)phenazine-1-carboxylate
155233-15-1 [RN]
A-L-TALOPYRANOSE, 6-DEOXY-,1-[6-(3-METHYL-2-BUTEN-1-YL)-1-PHENAZINECARBOXYLATE]
Phenazoviridin
α-L-Talopyranose, 6-deoxy-, 1-(6-(3-methyl-2-butenyl)-1-phenazinecarboxylate)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.6±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 118.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.92
ACD/KOC (pH 5.5): 959.76
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.92
ACD/KOC (pH 7.4): 959.75
Polar Surface Area: 122 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 316.7±5.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-018  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  3.924
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29380 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -17.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.7962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2995
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3396
 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):  1.05E-013 Pa (7.89E-016 mm Hg)
  Log Koa (Koawin est  ): 19.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E+007 
       Octanol/air (Koa) model:  6.17E+006 
   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 = 165.4451 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  144.2
      Log Koc:  2.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.372E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.789  days   
  Kb Half-Life at pH 7:     237.893  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.690 (BCF = 4.902)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+016  hours   (8.121E+014 days)
    Half-Life from Model Lake : 2.126E+017  hours   (8.86E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00258         0.453        1000       
   Water     25.5            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 666 hr

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