ChemSpider 2D Image | 3'-Deoxycytidine | C9H13N3O4

3'-Deoxycytidine

  • Molecular FormulaC9H13N3O4
  • Average mass227.217 Da
  • Monoisotopic mass227.090607 Da
  • ChemSpider ID108911

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3'-Deoxycytidine [ACD/IUPAC Name]
3'-Desoxycytidin [German] [ACD/IUPAC Name]
3'-Désoxycytidine [French] [ACD/IUPAC Name]
4-Amino-1-(3-deoxy-β-D-erythro-pentofuranosyl)pyrimidin-2(1H)-on
4-Amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-2(1H)-pyrimidinone
7057-33-2 [RN]
Cytidine, 3'-deoxy- [ACD/Index Name]
[7057-33-2] [RN]
1-(3-Deoxy-B-D-arabinofuranosyl)cytosine
1-(3-deoxypentofuranosyl)cytosine
More...

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

AIDS000999 [DBID]
AIDS-000999 [DBID]
AIDS187774 [DBID]
AIDS-187774 [DBID]
BRN 0616742 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 497.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±6.0 kJ/mol
    Flash Point: 254.8±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 51.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.70
    ACD/LogD (pH 5.5): -1.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.67
    ACD/LogD (pH 7.4): -1.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.78
    Polar Surface Area: 108 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 77.8±7.0 dyne/cm
    Molar Volume: 131.1±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) =  -1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  7.621e+004
       log Kow used: -1.98 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.98  (KowWin est)
  Log Kaw used:  -15.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6095
   Biowin2 (Non-Linear Model)     :   0.1960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0083  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4788
   Biowin6 (MITI Non-Linear Model):   0.1421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7216
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2725 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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): 0.973 (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: -1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+014  hours   (8.592E+012 days)
    Half-Life from Model Lake : 2.249E+015  hours   (9.373E+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       3.5e-009        2.16         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement