ChemSpider 2D Image | 7-(2,3-Dihydroxy-propyl)-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione | C14H21N5O4

7-(2,3-Dihydroxy-propyl)-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC14H21N5O4
  • Average mass323.348 Da
  • Monoisotopic mass323.159363 Da
  • ChemSpider ID564654

More details:

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

1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-8-(1-pyrrolidinyl)- [ACD/Index Name]
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2,3-Dihydroxypropyl)-1,3-diméthyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(pyrrolidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
7-(2,3-Dihydroxy-propyl)-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
333752-14-0 [RN]
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

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

BAS 02999095 [DBID]
EU-0039761 [DBID]
MLS000077383 [DBID]
SMR000011731 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 611.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.3±34.3 °C
    Index of Refraction: 1.712
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.15
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.16
    Polar Surface Area: 102 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 67.0±7.0 dyne/cm
    Molar Volume: 207.7±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-016  (Modified Grain method)
    Subcooled liquid VP: 4.27E-014 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):  327
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4048e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -16.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7058
   Biowin2 (Non-Linear Model)     :   0.1722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7263
 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):  5.69E-012 Pa (4.27E-014 mm Hg)
  Log Koa (Koawin est  ): 16.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+005 
       Octanol/air (Koa) model:  8.15E+003 
   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 =  69.3217 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+015  hours   (4.218E+013 days)
    Half-Life from Model Lake : 1.104E+016  hours   (4.601E+014 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       0.000528        3.7          1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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