ChemSpider 2D Image | Ulodesine | C12H16N4O3

Ulodesine

  • Molecular FormulaC12H16N4O3
  • Average mass264.280 Da
  • Monoisotopic mass264.122253 Da
  • ChemSpider ID394413

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4H-Pyrrolo[3,2-d]pyrimidin-4-one, 1,5-dihydro-7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]- [ACD/Index Name]
548486-59-5 [RN]
5H-pyrrolo[3,2-d]pyrimidin-4-ol, 7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]-
7-{[(3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
7-{[(3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [ACD/IUPAC Name]
7-{[(3R,4R)-3-Hydroxy-4-(hydroxyméthyl)-1-pyrrolidinyl]méthyl}-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
JNG8L9460Y
Ulodesine [USAN]
3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM
More...

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

9674 [DBID]
BCX-4208 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 526.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.5±32.9 °C
Index of Refraction: 1.780
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.98
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 76.0±7.0 dyne/cm
Molar Volume: 157.1±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) =  -4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1e+006
       log Kow used: -4.04 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.04  (KowWin est)
  Log Kaw used:  -18.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.5935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3784
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0608
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 14.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  104 
   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 = 219.1355 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  24.14
      Log Koc:  1.383 

 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: -4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+017  hours   (7.569E+015 days)
    Half-Life from Model Lake : 1.982E+018  hours   (8.257E+016 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       9.95e-008       0.957        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement