ChemSpider 2D Image | 1-{3-O-[(S)-{[(2R)-1-Amino-2-propanyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-5,6-dimethyl-1H-benzimidazole | C17H26N3O7P

1-{3-O-[(S)-{[(2R)-1-Amino-2-propanyl]oxy}(hydroxy)phosphoryl]-α-D-ribofuranosyl}-5,6-dimethyl-1H-benzimidazole

  • Molecular FormulaC17H26N3O7P
  • Average mass415.378 Da
  • Monoisotopic mass415.150848 Da
  • ChemSpider ID4883370

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-{3-O-[(S)-{[(2R)-1-Amino-2-propanyl]oxy}(hydroxy)phosphoryl]-α-D-ribofuranosyl}-5,6-dimethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-{3-O-[(S)-{[(2R)-1-Amino-2-propanyl]oxy}(hydroxy)phosphoryl]-α-D-ribofuranosyl}-5,6-dimethyl-1H-benzimidazole [ACD/IUPAC Name]
1-{3-O-[(S)-{[(2R)-1-Amino-2-propanyl]oxy}(hydroxy)phosphoryl]-α-D-ribofuranosyl}-5,6-diméthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[3-O-[(S)-[(1R)-2-amino-1-methylethoxy]hydroxyphosphinyl]-α-D-ribofuranosyl]-5,6-dimethyl- [ACD/Index Name]
FOP-DBI

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

Density: 1.6±0.1 g/cm3
Boiling Point: 680.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.6±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 259.3±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  4496
       log Kow used: 0.87 (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:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -23.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.1395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0393
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0438
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 24.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.2E+012 
   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 = 266.5453 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.892 Min
   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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+022  hours   (1.34E+021 days)
    Half-Life from Model Lake : 3.509E+023  hours   (1.462E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.83e-015       0.963        1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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