ChemSpider 2D Image | olomoucine II | C19H26N6O2

olomoucine II

  • Molecular FormulaC19H26N6O2
  • Average mass370.449 Da
  • Monoisotopic mass370.211731 Da
  • ChemSpider ID4591864

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{[(2-{[(2R)-1-Hydroxy-2-butanyl]amino}-9-isopropyl-9H-purin-6-yl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2-{[(2-{[(2R)-1-Hydroxy-2-butanyl]amino}-9-isopropyl-9H-purin-6-yl)amino]methyl}phenol [ACD/IUPAC Name]
2-{[(2-{[(2R)-1-Hydroxy-2-butanyl]amino}-9-isopropyl-9H-purin-6-yl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
olomoucine II
Phenol, 2-[[[2-[[(1R)-1-(hydroxymethyl)propyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]methyl]- [ACD/Index Name]
(R)-2-(((2-((1-Hydroxybutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)methyl)phenol
2-{[(2-{[(2R)-1-hydroxybutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]methyl}phenol
500735-47-7 [RN]
C475587
CK9

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.8±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.48
ACD/KOC (pH 5.5): 910.86
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.42
ACD/KOC (pH 7.4): 975.00
Polar Surface Area: 108 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 279.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-016  (Modified Grain method)
    Subcooled liquid VP: 3.08E-013 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):  101
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.672E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -18.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3782
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4959
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5090
 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):  4.11E-011 Pa (3.08E-013 mm Hg)
  Log Koa (Koawin est  ): 20.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+004 
       Octanol/air (Koa) model:  2.23E+008 
   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 = 284.4767 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.071 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7130
      Log Koc:  3.853 

 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 = 0.673 (BCF = 4.707)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.799E+016  hours   (4.083E+015 days)
    Half-Life from Model Lake : 1.069E+018  hours   (4.454E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       4.63e-007       0.902        1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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