ChemSpider 2D Image | 7-(5-Hydroxyhexyl)-3-methyl-1-propyl-3,7-dihydro-1H-purine-2,6-dione | C15H24N4O3

7-(5-Hydroxyhexyl)-3-methyl-1-propyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H24N4O3
  • Average mass308.376 Da
  • Monoisotopic mass308.184845 Da
  • ChemSpider ID142921

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-(5-hydroxyhexyl)-3-methyl-1-propyl- [ACD/Index Name]
7-(5-Hydroxyhexyl)-3-methyl-1-propyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(5-Hydroxyhexyl)-3-methyl-1-propyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(5-Hydroxyhexyl)-3-méthyl-1-propyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-propyl-3-methyl-7-(5-hydroxyhexyl)xanthine
3,7-Dihydro-7-(5-hydroxyhexyl)-3-methyl-1-propyl-1H-purine-2,6-dione
5-26-14-00069 [Beilstein]
56395-66-5 [RN]
6345-57-9 [RN]
7-(5-Hydroxyhexyl)-3-methyl-1-propylxanthine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A-730153 [DBID]
BRN 0561027 [DBID]
HWA 153 [DBID]
HWA-153 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 521.0±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.9±31.8 °C
Index of Refraction: 1.602
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.14
ACD/KOC (pH 5.5): 127.61
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.14
ACD/KOC (pH 7.4): 127.61
Polar Surface Area: 79 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 243.4±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-014  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  192.5
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.359E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -12.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7595
   Biowin2 (Non-Linear Model)     :   0.4372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2111
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6248
 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):  1.04E-009 Pa (7.82E-012 mm Hg)
  Log Koa (Koawin est  ): 14.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+003 
       Octanol/air (Koa) model:  72.4 
   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 =  38.7981 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.308 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 = 0.233 (BCF = 1.71)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+011  hours   (4.505E+009 days)
    Half-Life from Model Lake : 1.179E+012  hours   (4.914E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0147          6.62         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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