ChemSpider 2D Image | deoxyuridine | C9H12N2O5

deoxyuridine

  • Molecular FormulaC9H12N2O5
  • Average mass228.202 Da
  • Monoisotopic mass228.074615 Da
  • ChemSpider ID13118
  • defined stereocentres - 3 of 3 defined stereocentres


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

1-(2-Deoxy-b-D-erythro-pentofuranosyl)uracil
1-(2-Deoxy-D-erythro-pentofuranosyl)uracil
1-(2-deoxy-β-D-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-Deoxy-β-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Deoxy-β-D-erythro-pentofuranosyl)pyrimidin-2,4(1H,3H)-dion
1-(2-deoxy-β-D-erythro-pentofuranosyl)uracil
1-(2-deoxy-β-D-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-deoxy-β-δ-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-deoxy-β-δ-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-Deoxy-δ-erythro-pentofuranosyl)uracil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS113822 [DBID]
AIDS-113822 [DBID]
bmse000320 [DBID]
BRN 0024433 [DBID]
C00526 [DBID]
CCRIS 2832 [DBID]
D5412_SIGMA [DBID]
NSC 23615 [DBID]
NSC23615 [DBID]
ZINC00155696 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 518.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 267.1±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 50.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -3.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 75.5±7.0 dyne/cm
Molar Volume: 131.6±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) =  -1.19
    Log Kow (Exper. database match) =  -1.51
       Exper. Ref:  Balzarini,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-013  (Modified Grain method)
    MP  (exp database):  163 deg C
    Subcooled liquid VP: 1.45E-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):  2.968e+004
       log Kow used: -1.51 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.595E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (exp database)
  Log Kaw used:  -15.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6090
   Biowin2 (Non-Linear Model)     :   0.1938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4758
   Biowin6 (MITI Non-Linear Model):   0.1387
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 13.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2005 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 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: -1.51 (expkow database)

 Volatilization from Water:
    Henry LC:  7.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+014  hours   (4.774E+012 days)
    Half-Life from Model Lake :  1.25E+015  hours   (5.208E+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       3.36e-006       3.57         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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