ChemSpider 2D Image | 3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-6-(4-propylphenyl)furo[2,3-d]pyrimidin-2(3H)-one | C20H22N2O5

3-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-(4-propylphenyl)furo[2,3-d]pyrimidin-2(3H)-one

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID431894

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-(4-propylphenyl)furo[2,3-d]pyrimidin-2(3H)-one [ACD/IUPAC Name]
3-(2-Desoxy-β-D-erythro-pentofuranosyl)-6-(4-propylphenyl)furo[2,3-d]pyrimidin-2(3H)-on [German] [ACD/IUPAC Name]
3-(2-Désoxy-β-D-érythro-pentofuranosyl)-6-(4-propylphényl)furo[2,3-d]pyrimidin-2(3H)-one [French] [ACD/IUPAC Name]
6-(4-Propyl-phenyl)-3-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3H-furo[2,3-d]pyrimidin-2-one
Furo[2,3-d]pyrimidin-2(3H)-one, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-6-(4-propylphenyl)- [ACD/Index Name]
3-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(4-propyl-phenyl)-4aH-furo[2,3-d]pyrimidin-2-one
Cf1698

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

AIDS122944 [DBID]
AIDS-122944 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.1±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.22
ACD/KOC (pH 5.5): 113.63
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.22
ACD/KOC (pH 7.4): 113.63
Polar Surface Area: 92 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 259.8±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  76.89
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.494E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0798
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1646
 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):  3.12E-010 Pa (2.34E-012 mm Hg)
  Log Koa (Koawin est  ): 16.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+003 
       Octanol/air (Koa) model:  5.24E+003 
   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 = 272.2525 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.287 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   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    :  58.18
      Log Koc:  1.765 

 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 = 0.257 (BCF = 1.807)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.992E+012  hours   (3.33E+011 days)
    Half-Life from Model Lake : 8.718E+013  hours   (3.633E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00074         0.354        1000       
   Water     21.7            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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