ChemSpider 2D Image | 2'-Deoxy-5'-cytidylic acid | C9H14N3O7P

2'-Deoxy-5'-cytidylic acid

  • Molecular FormulaC9H14N3O7P
  • Average mass307.197 Da
  • Monoisotopic mass307.056946 Da
  • ChemSpider ID13343
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(2R,3S,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-hydroxytetrahydro-2-furanyl]methyl dihydrogen phosphate
1032-65-1 [RN]
2(1H)-pyrimidinone, 4-amino-1-(2-deoxy-5-O-phosphono-β-D-glycero-pentofuranosyl)-
2'-Deoxy-5'-cytidylic acid [ACD/IUPAC Name]
2'-Desoxycytidin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
2'-Désoxycytidine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
2-pyrimidinol, 1-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-1,4-dihydro-4-imino-
4-Amino-1-(2-deoxy-5-O-phosphono-β-D-glycero-pentofuranosyl)pyrimidin-2(1H)-one
5'-Cytidylic acid, 2'-deoxy- [ACD/Index Name]
deoxycytidine 5'-phosphate
More...

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

C00239 [DBID]
CHEBI:15918 [DBID]
D7750_SIGMA [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 633.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 337.1±34.3 °C
Index of Refraction: 1.743
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -6.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 108.1±7.0 dyne/cm
Molar Volume: 152.7±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  7.341e+004
       log Kow used: -2.49 (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 :   3.87E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -24.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4127
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5889
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 22.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.02E+009 
   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 = 136.9424 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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    :  7064
      Log Koc:  3.849 

 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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+023  hours   (1.105E+022 days)
    Half-Life from Model Lake : 2.893E+024  hours   (1.205E+023 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       5.37e-016       1.85         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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