ChemSpider 2D Image | (1S)-1,4-Anhydro-1-(2,6,7-trichloroimidazo[1,2-a]pyridin-5-yl)-D-ribitol | C12H11Cl3N2O4

(1S)-1,4-Anhydro-1-(2,6,7-trichloroimidazo[1,2-a]pyridin-5-yl)-D-ribitol

  • Molecular FormulaC12H11Cl3N2O4
  • Average mass353.586 Da
  • Monoisotopic mass351.978455 Da
  • ChemSpider ID412917

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-1,4-Anhydro-1-(2,6,7-trichlorimidazo[1,2-a]pyridin-5-yl)-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,6,7-trichloroimidazo[1,2-a]pyridin-5-yl)-D-ribitol [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,6,7-trichloroimidazo[1,2-a]pyridin-5-yl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1,4-anhydro-1-C-(2,6,7-trichloroimidazo[1,2-a]pyridin-5-yl)-, (1S)- [ACD/Index Name]
2,6,7-Trichloro-5-(β-D-ribofuranosyl)imidazo[1,2-a]pyridine
Imidazo[1,2-α]pyridine C-nucleoside analog

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

AIDS060767 [DBID]
AIDS-060767 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.760
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 152.78
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.90
ACD/KOC (pH 7.4): 152.78
Polar Surface Area: 87 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 182.1±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  243.8
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -16.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1608
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2570
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2431
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 18.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  3.32E+005 
   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 =  44.0259 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 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    :  10
      Log Koc:  1.000 

 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 = -0.103 (BCF = 0.7893)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+015  hours   (6.084E+013 days)
    Half-Life from Model Lake : 1.593E+016  hours   (6.637E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.07e-006       5.83         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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