ChemSpider 2D Image | 4-Amino-1-[2,5-anhydro-4-(hydroxymethyl)pentofuranosyl]-5-methyl-2(1H)-pyrimidinone | C11H15N3O5

4-Amino-1-[2,5-anhydro-4-(hydroxymethyl)pentofuranosyl]-5-methyl-2(1H)-pyrimidinone

  • Molecular FormulaC11H15N3O5
  • Average mass269.254 Da
  • Monoisotopic mass269.101166 Da
  • ChemSpider ID3675094

More details:

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

2(1H)-Pyrimidinone, 4-amino-1-[2,5-anhydro-4-C-(hydroxymethyl)pentofuranosyl]-5-methyl- [ACD/Index Name]
4-Amino-1-[2,5-anhydro-4-(hydroxymethyl)pentofuranosyl]-5-methyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-[2,5-anhydro-4-(hydroxymethyl)pentofuranosyl]-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-[2,5-anhydro-4-(hydroxyméthyl)pentofuranosyl]-5-méthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 526.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 272.4±32.9 °C
Index of Refraction: 1.763
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.29
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.70
Polar Surface Area: 118 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 81.7±7.0 dyne/cm
Molar Volume: 145.8±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 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):  858
       log Kow used: 0.03 (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 :   3.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -17.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0582
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4170
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1241
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  1.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.2605 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+016  hours   (1.157E+015 days)
    Half-Life from Model Lake : 3.029E+017  hours   (1.262E+016 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       1.65e-010       1.54         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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