ChemSpider 2D Image | CF-1368 | C19H28N2O5

CF-1368

  • Molecular FormulaC19H28N2O5
  • Average mass364.436 Da
  • Monoisotopic mass364.199829 Da
  • ChemSpider ID430758
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

215668-64-7 [RN]
3-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-octyl-3H-furo[2,3-d]pyrimidin-2-one
3-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-octylfuro[2,3-d]pyrimidin-2(3H)-one [ACD/IUPAC Name]
3-(2-Desoxy-β-D-erythro-pentofuranosyl)-6-octylfuro[2,3-d]pyrimidin-2(3H)-on [German] [ACD/IUPAC Name]
3-(2-Désoxy-β-D-érythro-pentofuranosyl)-6-octylfuro[2,3-d]pyrimidin-2(3H)-one [French] [ACD/IUPAC Name]
CF-1368
Furo[2,3-d]pyrimidin-2(3H)-one, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-6-octyl- [ACD/Index Name]
K647SW1D14
3-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-octyl-3H-furo[2,3-d]pyrimidin-2-one
3-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-octyl-4aH-furo[2,3-d]pyrimidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS121281 [DBID]
AIDS-121281 [DBID]
AIDS170686 [DBID]
AIDS-170686 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 294.9±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.82
ACD/KOC (pH 5.5): 486.34
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.82
ACD/KOC (pH 7.4): 486.34
Polar Surface Area: 92 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 272.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  21.46
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6526
   Biowin2 (Non-Linear Model)     :   0.1800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8402  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4168
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 14.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  195 
   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 = 274.7626 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.028 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.324999 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.045 Hrs
   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    :  32.87
      Log Koc:  1.517 

 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 = 1.439 (BCF = 27.5)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+010  hours   (2.517E+009 days)
    Half-Life from Model Lake : 6.591E+011  hours   (2.746E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0173          0.493        1000       
   Water     20.4            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.228           3.24e+003    0          
     Persistence Time: 623 hr




                    

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