ChemSpider 2D Image | 4-[3-(Benzoylamino)phenyl]-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-imidazole | C21H21N3O4

4-[3-(Benzoylamino)phenyl]-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H-imidazole

  • Molecular FormulaC21H21N3O4
  • Average mass379.409 Da
  • Monoisotopic mass379.153198 Da
  • ChemSpider ID112580

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Imidazole, 4-[3-(benzoylamino)phenyl]-1-(2-deoxy-β-D-erythro-pentofuranosyl)- [ACD/Index Name]
4-[3-(Benzoylamino)phenyl]-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H-imidazole [ACD/IUPAC Name]
4-[3-(Benzoylamino)phenyl]-1-(2-desoxy-β-D-erythro-pentofuranosyl)-1H-imidazol [German] [ACD/IUPAC Name]
4-[3-(Benzoylamino)phényl]-1-(2-désoxy-β-D-érythro-pentofuranosyl)-1H-imidazole [French] [ACD/IUPAC Name]
1-(2-deoxy-β-d-ribofuranosyl)-4-(3-benzamidophenyl)imidazole
1-(2-Deoxyribofuranosyl)-4-(3-benzamido)phenylimidazole
1-(2-Deoxy-β-D-ribofuranosyl)-4-(3-benzamido)phenylimidazole
143632-16-0 [RN]
Benzamide, N-(3-(1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H-imidazol-4-yl)phenyl)-
Drfbpi
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 103.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 61.84
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.04
ACD/KOC (pH 7.4): 125.57
Polar Surface Area: 97 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 275.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-019  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  27.63
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3395.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -18.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8753
   Biowin2 (Non-Linear Model)     :   0.7145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2306
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5307
 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):  2.93E-014 Pa (2.2E-016 mm Hg)
  Log Koa (Koawin est  ): 21.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+008 
       Octanol/air (Koa) model:  7.33E+008 
   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 = 118.4424 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 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 = 0.608 (BCF = 4.055)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.016E+017  hours   (1.673E+016 days)
    Half-Life from Model Lake : 4.381E+018  hours   (1.825E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.0002          2.17         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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