ChemSpider 2D Image | 1-(2-Deoxypentofuranosyl)-5-fluoro-4-(methylamino)-2(1H)-pyrimidinone | C10H14FN3O4

1-(2-Deoxypentofuranosyl)-5-fluoro-4-(methylamino)-2(1H)-pyrimidinone

  • Molecular FormulaC10H14FN3O4
  • Average mass259.234 Da
  • Monoisotopic mass259.096832 Da
  • ChemSpider ID312123

More details:






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

1-(2-Deoxypentofuranosyl)-5-fluoro-4-(methylamino)-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Desoxypentofuranosyl)-5-fluor-4-(methylamino)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2-Désoxypentofuranosyl)-5-fluoro-4-(méthylamino)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-(2-deoxypentofuranosyl)-5-fluoro-4-(methylamino)- [ACD/Index Name]
1-(2-deoxypentofuranosyl)-5-fluoro-4-(methylamino)pyrimidin-2(1H)-one
2248-73-9 [RN]

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

NSC522111 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 433.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 215.8±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.82
Polar Surface Area: 94 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 157.2±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-008 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):  1.249e+004
       log Kow used: -1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -15.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.1340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3951
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7156
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 13.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6467 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 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): 0.978 (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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.237E+013  hours   (2.182E+012 days)
    Half-Life from Model Lake : 5.713E+014  hours   (2.381E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.77e-008       3.41         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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