ChemSpider 2D Image | 3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydropyrimido[2,1-i]purin-9-ol | C13H17N5O4

3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydropyrimido[2,1-i]purin-9-ol

  • Molecular FormulaC13H17N5O4
  • Average mass307.305 Da
  • Monoisotopic mass307.128052 Da
  • ChemSpider ID111683

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

132461-42-8 [RN]
3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydropyrimido[2,1-i]purin-9-ol
3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydropyrimido(2,1-i)purin-9-ol
3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydropyrimido[2,1-i]purin-9-ol [ACD/IUPAC Name]
3-(2-Desoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydropyrimido[2,1-i]purin-9-ol [German] [ACD/IUPAC Name]
3-(2-Désoxy-β-D-érythro-pentofuranosyl)-3,7,8,9-tétrahydropyrimido[2,1-i]purin-9-ol [French] [ACD/IUPAC Name]
Pyrimido(2,1-i)purin-9-ol, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydro-
Pyrimido[2,1-i]purin-9-ol, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,7,8,9-tetrahydro- [ACD/Index Name]
1,N(6)-Pda
1,N(6)-Propanodeoxyadenosine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 730.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.8±35.7 °C
Index of Refraction: 1.865
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.70
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 116 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 91.5±7.0 dyne/cm
Molar Volume: 161.9±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) =  -3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-013  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  1e+006
       log Kow used: -3.17 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.17  (KowWin est)
  Log Kaw used:  -14.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7301
   Biowin2 (Non-Linear Model)     :   0.1929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4660
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8798
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 11.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.3168 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  10.74
      Log Koc:  1.031 

 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: -3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+013  hours   (1.14E+012 days)
    Half-Life from Model Lake : 2.986E+014  hours   (1.244E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.14e-005       1.28         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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