ChemSpider 2D Image | (R)-Tegafur | C8H9FN2O3

(R)-Tegafur

  • Molecular FormulaC8H9FN2O3
  • Average mass200.167 Da
  • Monoisotopic mass200.059723 Da
  • ChemSpider ID254191
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-Ftorafur
(R)-Tegafur
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-((2R)-tetrahydro-2-furanyl)-
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-[(2R)-tetrahydro-2-furanyl]- [ACD/Index Name]
37076-68-9 [RN]
5-Fluor-1-[(2R)-tetrahydro-2-furanyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Fluoro-1-[(2R)-tetrahydro-2-furanyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Fluoro-1-[(2R)-tétrahydro-2-furanyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-Fluoro-1-[(2R)-tetrahydrofuran-2-yl]pyrimidine-2,4(1H,3H)-dione
More...

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

5317337V7V [DBID]
FT 207 [DBID]
NCI60_001026 [DBID]
NCIMech_000223 [DBID]
NSC148958 [DBID]
NSC200695 [DBID]
UNII:5317337V7V [DBID]
UNII-5317337V7V [DBID]
ZINC00016956 [DBID]
ZINC00119895 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.557
Molar Refractivity: 44.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.30
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.10
Polar Surface Area: 59 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 137.5±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) =  -0.02
    Log Kow (Exper. database match) =  -0.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-008  (Modified Grain method)
    MP  (exp database):  171-173 deg C
    Subcooled liquid VP: 1.41E-006 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):  3637
       log Kow used: -0.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (exp database)
  Log Kaw used:  -9.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3049
   Biowin2 (Non-Linear Model)     :   0.0369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1847
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 9.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.000387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.03 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9895 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.463 (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: -0.27 (expkow database)

 Volatilization from Water:
    Henry LC:  8.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.956E+007  hours   (4.148E+006 days)
    Half-Life from Model Lake : 1.086E+009  hours   (4.526E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000185        4.88         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr




                    

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