ChemSpider 2D Image | 3-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]-2',3'-O-isopropylideneuridine | C22H26N2O9

3-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]-2',3'-O-isopropylideneuridine

  • Molecular FormulaC22H26N2O9
  • Average mass462.450 Da
  • Monoisotopic mass462.163818 Da
  • ChemSpider ID9377125

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]-2',3'-O-isopropylideneuridine [ACD/IUPAC Name]
3-[2-(2,4-Diméthoxyphényl)-2-oxoéthyl]-2',3'-O-isopropylidèneuridine [French] [ACD/IUPAC Name]
3-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]-2',3'-O-isopropylidenuridin [German] [ACD/IUPAC Name]
Uridine, 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-2',3'-O-(1-methylethylidene)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.5±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.66
ACD/KOC (pH 5.5): 237.92
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.66
ACD/KOC (pH 7.4): 237.92
Polar Surface Area: 124 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 346.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-018  (Modified Grain method)
    Subcooled liquid VP: 3.92E-015 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):  21.69
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  701.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -22.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9603  (months      )
   Biowin4 (Primary Survey Model) :   3.2593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2650
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7148
 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):  5.23E-013 Pa (3.92E-015 mm Hg)
  Log Koa (Koawin est  ): 24.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+006 
       Octanol/air (Koa) model:  3.98E+011 
   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 = 282.7316 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.238 Min
   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 = -0.605 (BCF = 0.2484)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.278E+020  hours   (3.032E+019 days)
    Half-Life from Model Lake :  7.94E+021  hours   (3.308E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       5.56e-009       0.903        1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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