ChemSpider 2D Image | 3'-amino-2',3'-dideoxycytidine | C9H14N4O3

3'-amino-2',3'-dideoxycytidine

  • Molecular FormulaC9H14N4O3
  • Average mass226.232 Da
  • Monoisotopic mass226.106583 Da
  • ChemSpider ID66200
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3'-amino-2',3'-dideoxycytidine [ACD/IUPAC Name]
3'-Amino-2',3'-didesoxycytidin [German] [ACD/IUPAC Name]
3'-Amino-2',3'-didésoxycytidine [French] [ACD/IUPAC Name]
84472-90-2 [RN]
Cytidine, 3'-amino-2',3'-dideoxy- [ACD/Index Name]
[84472-90-2]
1-(3-Amino-2,3-dideoxy-b-D-ribofuranosyl)cytosine
3-[(4S,5S,2R)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-6-amino-3-hydropyrimidin-2-one
4-amino-1-((2R,4S,5S)-4-amino-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
4-amino-1-[4-amino-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 365107 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 450.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 226.0±31.5 °C
Index of Refraction: 1.743
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -4.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 80.2±7.0 dyne/cm
Molar Volume: 130.6±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) =  -3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-007 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):  9.636e+005
       log Kow used: -3.27 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.27  (KowWin est)
  Log Kaw used:  -18.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6050
   Biowin2 (Non-Linear Model)     :   0.1969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8750  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3538
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7662
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 15.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0273 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 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): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.62
      Log Koc:  1.391 

 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: -3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.278E+016  hours   (3.033E+015 days)
    Half-Life from Model Lake :  7.94E+017  hours   (3.308E+016 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       2.4e-012        1.7          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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