ChemSpider 2D Image | 5-Bromo-6-ethoxy-2',3'-O-isopropylidene-5,6-dihydrouridine | C14H21BrN2O7

5-Bromo-6-ethoxy-2',3'-O-isopropylidene-5,6-dihydrouridine

  • Molecular FormulaC14H21BrN2O7
  • Average mass409.230 Da
  • Monoisotopic mass408.053192 Da
  • ChemSpider ID115386
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

5,6-Dihydrouridine, 5-bromo-6-ethoxy-2',3'-O-(1-methylethylidene)- [ACD/Index Name]
5-Brom-6-ethoxy-2',3'-O-isopropyliden-5,6-dihydrouridin [German] [ACD/IUPAC Name]
5-Bromo-6-ethoxy-2',3'-O-isopropylidene-5,6-dihydrouridine [ACD/IUPAC Name]
5-Bromo-6-éthoxy-2',3'-O-isopropylidène-5,6-dihydrouridine [French] [ACD/IUPAC Name]
(5R,6R)-5-Bromo-6-ethoxy-5,6-dihydro-2',3'-O-(1-methylethylidene)uridine
125310-70-5 [RN]
5-Bromo-6-ethoxy-5,6-dihydro-2',3'-isopropylidine-β-ribofuranosyluracil
BEIRU
Uridine, 5-bromo-6-ethoxy-5,6-dihydro-2',3'-O-(1-methylethylidene)-, (5R,6R)-

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.08
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 48.92
Polar Surface Area: 107 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 250.8±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-016  (Modified Grain method)
    Subcooled liquid VP: 1.36E-013 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):  311.2
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10428 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.350E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -18.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9081
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2369  (months      )
   Biowin4 (Primary Survey Model) :   3.2297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0008
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0147
 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):  1.81E-011 Pa (1.36E-013 mm Hg)
  Log Koa (Koawin est  ): 19.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+005 
       Octanol/air (Koa) model:  2.07E+007 
   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 = 222.7536 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 = 0.144 (BCF = 1.392)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+017  hours   (1.352E+016 days)
    Half-Life from Model Lake :  3.54E+018  hours   (1.475E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.42e-007       1.15         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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