ChemSpider 2D Image | 5,6-Dichloro-1-pentofuranosyl-1H-benzimidazole | C12H12Cl2N2O4

5,6-Dichloro-1-pentofuranosyl-1H-benzimidazole

  • Molecular FormulaC12H12Cl2N2O4
  • Average mass319.141 Da
  • Monoisotopic mass318.017426 Da
  • ChemSpider ID3053

More details:

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

1H-Benzimidazole, 5,6-dichloro-1-pentofuranosyl- [ACD/Index Name]
5,6-Dichlor-1-pentofuranosyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5,6-Dichloro-1-pentofuranosyl-1H-benzimidazole [ACD/IUPAC Name]
5,6-Dichloro-1-pentofuranosyl-1H-benzimidazole [French] [ACD/IUPAC Name]
(2R,3S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
1H-Benzimidazole, 5,6-dichloro-1-β-D-ribofuranosyl-
2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
2-(5,6-Dichloro-benzoimidazol-1-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
5-(5,6-dichlorobenzimidazolyl)-2-(hydroxymethyl)oxolane-3,4-diol
5,6-DICHLORO-1-β-D-RIBOFURANOSYLBENZIMIDAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC401575 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 606.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.4±34.3 °C
Index of Refraction: 1.750
Molar Refractivity: 70.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.18
ACD/KOC (pH 5.5): 128.19
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.19
ACD/KOC (pH 7.4): 128.37
Polar Surface Area: 88 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 70.7±7.0 dyne/cm
Molar Volume: 172.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-014  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  239.6
       log Kow used: 1.87 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.170E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3596
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0701
 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):  5.11E-010 Pa (3.83E-012 mm Hg)
  Log Koa (Koawin est  ): 15.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+003 
       Octanol/air (Koa) model:  1.4E+003 
   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 =  45.7579 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 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 = 0.090 (BCF = 1.23)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+012  hours   (1.366E+011 days)
    Half-Life from Model Lake : 3.577E+013  hours   (1.49E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00109         5.61         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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