ChemSpider 2D Image | 9-{[(1,3-Diisopropoxy-2-propanyl)oxy]methyl}-6,9-dihydro-3H-purin-2-amine | C15H27N5O3

9-{[(1,3-Diisopropoxy-2-propanyl)oxy]methyl}-6,9-dihydro-3H-purin-2-amine

  • Molecular FormulaC15H27N5O3
  • Average mass325.407 Da
  • Monoisotopic mass325.211395 Da
  • ChemSpider ID446611

More details:

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

3H-Purin-2-amine, 6,9-dihydro-9-[[2-(1-methylethoxy)-1-[(1-methylethoxy)methyl]ethoxy]methyl]- [ACD/Index Name]
9-{[(1,3-Diisopropoxy-2-propanyl)oxy]methyl}-6,9-dihydro-3H-purin-2-amin [German] [ACD/IUPAC Name]
9-{[(1,3-Diisopropoxy-2-propanyl)oxy]methyl}-6,9-dihydro-3H-purin-2-amine [ACD/IUPAC Name]
9-{[(1,3-Diisopropoxy-2-propanyl)oxy]méthyl}-6,9-dihydro-3H-purin-2-amine [French] [ACD/IUPAC Name]

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

AIDS186131 [DBID]
AIDS-186131 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 85.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.06
Polar Surface Area: 96 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 254.8±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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.59E-008 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):  2.51e+005
       log Kow used: -1.71 (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 :   2.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -13.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2215
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7541
 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):  7.45E-006 Pa (5.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.9879 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.18
      Log Koc:  1.692 

 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: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.912E+012  hours   (1.63E+011 days)
    Half-Life from Model Lake : 4.267E+013  hours   (1.778E+012 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       8.58e-008       1.03         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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