ChemSpider 2D Image | 2-(2-Deoxy-3-O-phosphono-beta-D-erythro-pentofuranosyl)-7-hydroxypyrimido[1,6-a]benzimidazol-1(2H)-one | C15H16N3O8P

2-(2-Deoxy-3-O-phosphono-β-D-erythro-pentofuranosyl)-7-hydroxypyrimido[1,6-a]benzimidazol-1(2H)-one

  • Molecular FormulaC15H16N3O8P
  • Average mass397.277 Da
  • Monoisotopic mass397.067505 Da
  • ChemSpider ID144065
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-(2-Deoxy-3-O-phosphono-β-D-erythro-pentofuranosyl)-7-hydroxypyrimido[1,6-a]benzimidazol-1(2H)-one [ACD/IUPAC Name]
2-(2-Desoxy-3-O-phosphono-β-D-erythro-pentofuranosyl)-7-hydroxypyrimido[1,6-a]benzimidazol-1(2H)-on [German] [ACD/IUPAC Name]
2-(2-Désoxy-3-O-phosphono-β-D-érythro-pentofuranosyl)-7-hydroxypyrimido[1,6-a]benzimidazol-1(2H)-one [French] [ACD/IUPAC Name]
Pyrimido[1,6-a]benzimidazol-1(2H)-one, 2-(2-deoxy-3-O-phosphono-β-D-erythro-pentofuranosyl)-7-hydroxy- [ACD/Index Name]
(3'-Hydroxy)-3,N(4)-benzetheno-1'-deoxycytidine 3'-phosphate
(3'-HYDROXY)-3,N4-BENZETHENO-1'-DEOXYCYTIDINE 3'-PHOSPHONATE
130882-58-5 [RN]
HBDCP
p-BQ-Dcp
Pyrimido(1,6-a)benzimidazol-1(2H)-one, 2-(2-deoxy-3-O-phosphono-β-D-erythro-pentofuranosyl)-7-hydroxy-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 810.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 444.2±37.1 °C
Index of Refraction: 1.803
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -5.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 102.4±7.0 dyne/cm
Molar Volume: 203.4±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) =  -0.84

 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):  3094
       log Kow used: -0.84 (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:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -29.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0994
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3833
 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  ): 28.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.56E+015 
   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 = 258.5857 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.782 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.783E+027  hours   (1.993E+026 days)
    Half-Life from Model Lake : 5.217E+028  hours   (2.174E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.38e-020       0.923        1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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