ChemSpider 2D Image | 2'-Deoxycytidine | C9H13N3O4

2'-Deoxycytidine

  • Molecular FormulaC9H13N3O4
  • Average mass227.217 Da
  • Monoisotopic mass227.090607 Da
  • ChemSpider ID13117
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-(2-Deoxy-b-D-ribofuranosyl)cytosine
1-(2-Deoxy-β-D-erythro-pentofuranosyl)-4-imino-1,4-dihydro-2-pyrimidinol [ACD/IUPAC Name]
1-(2-deoxy-β-D-erythro-pentofuranosyl)-Cytosine
1-(2-Deoxy-β-D-ribofuranosyl)cytosine
1-(2-Desoxy-β-D-erythro-pentofuranosyl)-4-imino-1,4-dihydro-2-pyrimidinol [German] [ACD/IUPAC Name]
1-(2-Désoxy-β-D-érythro-pentofuranosyl)-4-imino-1,4-dihydro-2-pyrimidinol [French] [ACD/IUPAC Name]
2(1H)-pyrimidinone, 4-amino-1-(2-deoxy-β-D-glycero-pentofuranosyl)-
213-454-1 [EINECS]
2'-Deoxycytidine [ACD/IUPAC Name]
2'-Desoxycytidin [German] [ACD/IUPAC Name]
More...

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

AIDS000602 [DBID]
AIDS-000602 [DBID]
BRN 0087567 [DBID]
C00881 [DBID]
MFCD00006547 [DBID]
MFCD00149429 [DBID]
ZINC00008697 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 482.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 245.4±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: -1.73
ACD/LogD (pH 5.5): -4.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 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) =  -1.79
    Log Kow (Exper. database match) =  -1.77
       Exper. Ref:  Hansch,C et al. (1995)

 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):  5.01e+004
       log Kow used: -1.77 (expkow database)
       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]:  5.866E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (exp database)
  Log Kaw used:  -15.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.987
      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  ): 13.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  23.8 
   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: -1.77 (expkow database)

 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




                    

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