ChemSpider 2D Image | 2'-Deoxy-4'-ethynylcytidine | C11H13N3O4

2'-Deoxy-4'-ethynylcytidine

  • Molecular FormulaC11H13N3O4
  • Average mass251.239 Da
  • Monoisotopic mass251.090607 Da
  • ChemSpider ID7970718
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2'-Deoxy-4'-ethynylcytidine [ACD/IUPAC Name]
2'-Desoxy-4'-ethinylcytidin [German] [ACD/IUPAC Name]
2'-Désoxy-4'-éthynylcytidine [French] [ACD/IUPAC Name]
Cytidine, 2'-deoxy-4'-C-ethynyl- [ACD/Index Name]
1-(2-Deoxy-4α-ethynyl-β-D-ribo-pentofuranosyl)cytosine
4-Amino-1-((2R,4S,5R)-5-ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one
4-Amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
4'-C-Ethynyl-2'-deoxycytidine

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

AIDS082516 [DBID]
AIDS-082516 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 492.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 251.5±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 61.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.89
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.06
Polar Surface Area: 108 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 167.8±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 6.91E-009 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):  2.741e+004
       log Kow used: -1.62 (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:
       Propargyl Ethers
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -16.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4141
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4625
   Biowin6 (MITI Non-Linear Model):   0.1231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3480
 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):  9.21E-007 Pa (6.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3681 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.925E+014  hours   (4.136E+013 days)
    Half-Life from Model Lake : 1.083E+016  hours   (4.512E+014 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       2.08e-009       1.92         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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