ChemSpider 2D Image | MFCD02231632 | C16H25N5O4

MFCD02231632

  • Molecular FormulaC16H25N5O4
  • Average mass351.401 Da
  • Monoisotopic mass351.190643 Da
  • ChemSpider ID566783

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(1-methylethoxy)propyl]-3-methyl-8-(1-pyrrolidinyl)- [ACD/Index Name]
7-(2-Hydroxy-3-isopropoxypropyl)-3-methyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Hydroxy-3-isopropoxypropyl)-3-methyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Hydroxy-3-isopropoxypropyl)-3-méthyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(2-Hydroxy-3-isopropoxypropyl)-3-methyl-8-(pyrrolidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
MFCD02231632
335403-61-7 [RN]
6-Hydroxy-7-(2-hydroxy-3-isopropoxy-propyl)-3-methyl-8-pyrrolidin-1-yl-3,7-dihydro-purin-2-one
6-hydroxy-7-[2-hydroxy-3-(propan-2-yloxy)propyl]-3-methyl-8-(pyrrolidin-1-yl)-3,7-dihydro-2H-purin-2-one
7-(2-HO-3-ISOPROPOXY-PR)-3-ME-8-(1-PYRROLIDINYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02378906 [DBID]
MLS000071949 [DBID]
SMR000011313 [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: 1.666
    Molar Refractivity: 90.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.89
    ACD/KOC (pH 5.5): 54.84
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 54.69
    Polar Surface Area: 100 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 242.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-018  (Modified Grain method)
    Subcooled liquid VP: 4.85E-015 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):  646.5
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36310 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.107E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -16.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1864
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1779
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3617
 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):  6.47E-013 Pa (4.85E-015 mm Hg)
  Log Koa (Koawin est  ): 18.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+006 
       Octanol/air (Koa) model:  3.09E+005 
   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 =  83.7796 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 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 = -0.473 (BCF = 0.3367)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.095E+015  hours   (1.706E+014 days)
    Half-Life from Model Lake : 4.468E+016  hours   (1.862E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00124         3.06         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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