ChemSpider 2D Image | Sapacitabine | C26H42N4O5

Sapacitabine

  • Molecular FormulaC26H42N4O5
  • Average mass490.635 Da
  • Monoisotopic mass490.315521 Da
  • ChemSpider ID135703
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-(2-Cyan-2-desoxy-β-D-arabinofuranosyl)-4-(palmitoylamino)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2-Cyano-2-deoxy-β-D-arabinofuranosyl)-4-(palmitoylamino)-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Cyano-2-désoxy-β-D-arabinofuranosyl)-4-(palmitoylamino)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
151823-14-2 [RN]
2(1H)-Pyrimidinone, 1-(2-cyano-2-deoxy-β-D-arabinofuranosyl)-4-[(1-oxohexadecyl)amino]- [ACD/Index Name]
Hexadecanamide, N-(1-(2-cyano-2-deoxy-β-D-arabinofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl)-
MFCD00919466
N-(1-(2-cyano-2-deoxy-β-D-arabinofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl)hexadecanamide
N-[1-[(2R,3S,4S,5R)-3-cyano-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-oxo-4-pyrimidinyl]hexadecanamide
More...

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

CS-682 [DBID]
CYC682 [DBID]
CS 682 [DBID]
CYC-682 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2673.39
ACD/KOC (pH 5.5): 9853.34
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2676.62
ACD/KOC (pH 7.4): 9865.24
Polar Surface Area: 135 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 405.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-021  (Modified Grain method)
    Subcooled liquid VP: 3.92E-018 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):  0.1795
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.769E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -19.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1096
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5783
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2798
 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):  5.23E-016 Pa (3.92E-018 mm Hg)
  Log Koa (Koawin est  ): 23.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+009 
       Octanol/air (Koa) model:  1.89E+011 
   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 = 122.4267 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 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    :  2879
      Log Koc:  3.459 

 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 = 2.362 (BCF = 230)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.266E+018  hours   (1.778E+017 days)
    Half-Life from Model Lake : 4.654E+019  hours   (1.939E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00122         2.07         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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