ChemSpider 2D Image | 4-Amino-1-(5-O-octanoyl-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone | C17H27N3O6

4-Amino-1-(5-O-octanoyl-β-D-arabinofuranosyl)-2(1H)-pyrimidinone

  • Molecular FormulaC17H27N3O6
  • Average mass369.413 Da
  • Monoisotopic mass369.189972 Da
  • ChemSpider ID2298732
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl octanoate
2(1H)-Pyrimidinone, 4-amino-1-[5-O-(1-oxooctyl)-β-D-arabinofuranosyl]- [ACD/Index Name]
4-Amino-1-(5-O-octanoyl-β-D-arabinofuranosyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-(5-O-octanoyl-β-D-arabinofuranosyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-(5-O-octanoyl-β-D-arabinofuranosyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
[(2R,3S,4S,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1-YL)-3,4-DIHYDROXYOXOLAN-2-YL]METHYL OCTANOATE
2(1H)-Pyrimidinone, 4-amino-1-(5-O-(1-oxooctyl)-β-D-arabinofuranosyl)-
31088-08-1 [RN]
4-Amino-1-(5-O-(1-oxooctyl)-β-D-arabinofuranosyl)-2(1H)-pyrimidinone
Ara-C 5'octanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 562.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 294.3±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 103.64
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 107.18
Polar Surface Area: 135 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 262.7±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-014  (Modified Grain method)
    Subcooled liquid VP: 9.6E-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):  380.8
       log Kow used: 1.28 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.986E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -17.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8244
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1326  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6891
   Biowin6 (MITI Non-Linear Model):   0.2268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8116
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.28E-009 Pa (9.6E-012 mm Hg)
  Log Koa (Koawin est  ): 18.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+003 
       Octanol/air (Koa) model:  2.05E+006 
   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 = 128.0843 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 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    :  17.81
      Log Koc:  1.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.365E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.774  days   
  Kb Half-Life at pH 7:       1.609  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.286 (BCF = 1.932)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+016  hours   (8.403E+014 days)
    Half-Life from Model Lake :   2.2E+017  hours   (9.167E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.65e-007       1.98         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr




                    

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