ChemSpider 2D Image | 2'-Amino-2'-deoxyuridine | C9H13N3O5

2'-Amino-2'-deoxyuridine

  • Molecular FormulaC9H13N3O5
  • Average mass243.217 Da
  • Monoisotopic mass243.085526 Da
  • ChemSpider ID4982953

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
26889-39-4 [RN]
2'-Amino-2'-deoxy-D-uridine
2'-Amino-2'-deoxyuridine [ACD/IUPAC Name]
2'-Amino-2'-desoxyuridin [German] [ACD/IUPAC Name]
2'-Amino-2'-désoxyuridine [French] [ACD/IUPAC Name]
Uridine, 2'-amino-2'-deoxy- [ACD/Index Name]
[26889-39-4] [RN]
1-((2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
1-(2-Amino-2-deoxy-b-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS342045 [DBID]
AIDS-342045 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.617
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.94
    ACD/LogD (pH 5.5): -4.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 74.8±3.0 dyne/cm
    Molar Volume: 156.4±3.0 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) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-012 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):  2.732e+005
       log Kow used: -2.73 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -19.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.3708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4572
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0584
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 16.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  1.41E+004 
   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 = 107.7654 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 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    :  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: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+018  hours   (4.792E+016 days)
    Half-Life from Model Lake : 1.255E+019  hours   (5.227E+017 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       1.35e-008       2.35         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


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