ChemSpider 2D Image | 7-(3-Hydroxypropyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione | C14H21N5O4

7-(3-Hydroxypropyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC14H21N5O4
  • Average mass323.348 Da
  • Monoisotopic mass323.159363 Da
  • ChemSpider ID2491657

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-(3-hydroxypropyl)-3-methyl-8-(4-morpholinylmethyl)- [ACD/Index Name]
7-(3-Hydroxypropyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(3-Hydroxypropyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(3-Hydroxypropyl)-3-méthyl-8-(4-morpholinylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(3-hydroxypropyl)-3-methyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione

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

MLS000093044 [DBID]
SMR000028674 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 81.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.13
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.70
Polar Surface Area: 100 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 211.7±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-018  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  8823
       log Kow used: -1.53 (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
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -18.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1997
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0002
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8522
 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):  7.33E-013 Pa (5.5E-015 mm Hg)
  Log Koa (Koawin est  ): 17.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+006 
       Octanol/air (Koa) model:  4.5E+004 
   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 = 193.7856 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.672E+017  hours   (1.113E+016 days)
    Half-Life from Model Lake : 2.915E+018  hours   (1.215E+017 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       1.79e-005       1.32         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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