ChemSpider 2D Image | 1-[5-O-(Adamantan-1-ylcarbonyl)-beta-D-arabinofuranosyl]-4-amino-2(1H)-pyrimidinone | C20H27N3O6

1-[5-O-(Adamantan-1-ylcarbonyl)-β-D-arabinofuranosyl]-4-amino-2(1H)-pyrimidinone

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID57762

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

1-[5-O-(Adamantan-1-ylcarbonyl)-β-D-arabinofuranosyl]-4-amino-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-[5-O-(Adamantan-1-ylcarbonyl)-β-D-arabinofuranosyl]-4-amino-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-[5-O-(Adamantan-1-ylcarbonyl)-β-D-arabinofuranosyl]-4-amino-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 4-amino-1-[5-O-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-β-D-arabinofuranosyl]- [ACD/Index Name]
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate
1-(4-Amino-1,2-dihydro-2-oxo-1-pyrimidinyl)-5-O-1-D-arabinofuranosyl 1-adamantancarboxylat
1-Adamantanecarboxylic acid, 5'-ester with 1-β-D-arabinofuranosylcytosine
1-β-D-Arabinoofuranosylcytosine 5'-adamantanecarboxylate
1-β-D-Arabinoofuranosylcytosine 5'-adamantoate
2(1H)-Pyrimidinone, 4-amino-1-(5-O-(tricyclo(3.3.1.1.(3,7))dec-1-ylcarbonyl)-β -D-arabinofuranosyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014192 [DBID]
NSC 117614 [DBID]
NSC-117614 [DBID]
U 26516 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 621.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 329.4±34.3 °C
Index of Refraction: 1.785
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 59.81
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 61.86
Polar Surface Area: 135 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 78.6±7.0 dyne/cm
Molar Volume: 231.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-015  (Modified Grain method)
    Subcooled liquid VP: 8.76E-013 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):  180.3
       log Kow used: 1.40 (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 :   1.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -18.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5149
   Biowin2 (Non-Linear Model)     :   0.1699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1170
 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-010 Pa (8.76E-013 mm Hg)
  Log Koa (Koawin est  ): 19.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+004 
       Octanol/air (Koa) model:  1.35E+007 
   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 = 140.0684 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 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    :  99.89
      Log Koc:  2.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.493E-002  L/mol-sec
  Kb Half-Life at pH 8:     321.797  days   
  Kb Half-Life at pH 7:       8.810  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.379 (BCF = 2.391)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+017  hours   (4.386E+015 days)
    Half-Life from Model Lake : 1.148E+018  hours   (4.785E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.14e-007       1.81         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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