ChemSpider 2D Image | cedazuridine | C9H10F2N2O5

cedazuridine

  • Molecular FormulaC9H10F2N2O5
  • Average mass264.183 Da
  • Monoisotopic mass264.055786 Da
  • ChemSpider ID8047247
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-(2-Deoxy-2,2-difluoro-β-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Désoxy-2,2-difluoro-β-D-érythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-(2-Desoxy-2,2-difluor-β-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
114248-23-6 [RN]
2(1H)-Pyrimidinone, 1-(2-deoxy-2,2-difluoro-β-D-erythro-pentofuranosyl)-4-hydroxy- [ACD/Index Name]
2',2'-Difluoro-2'-deoxyuridine
2',2'-Difluorodeoxyuridine
2′,2′-difluorodeoxyuridine
2'-Deoxy-2',2'-difluorouridine [ACD/IUPAC Name]
2'-Désoxy-2',2'-difluorouridine [French] [ACD/IUPAC Name]
More...

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

Y30D8SIL1I [DBID]
UNII:Y30D8SIL1I [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.50
Polar Surface Area: 99 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 155.7±5.0 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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1.559e+004
       log Kow used: -1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8581e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.749E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -14.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4079
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4514
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5074
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 13.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  7.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1328 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.773 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
      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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.11E+013  hours   (1.296E+012 days)
    Half-Life from Model Lake : 3.393E+014  hours   (1.414E+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       2.22e-005       17.4         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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