ChemSpider 2D Image | (2R)-2-(6-Amino-9H-purin-9-yl)-1-octanol | C13H21N5O

(2R)-2-(6-Amino-9H-purin-9-yl)-1-octanol

  • Molecular FormulaC13H21N5O
  • Average mass263.339 Da
  • Monoisotopic mass263.174622 Da
  • ChemSpider ID9952233

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(6-Amino-9H-purin-9-yl)-1-octanol [German] [ACD/IUPAC Name]
(2R)-2-(6-Amino-9H-purin-9-yl)-1-octanol [ACD/IUPAC Name]
(2R)-2-(6-Amino-9H-purin-9-yl)-1-octanol [French] [ACD/IUPAC Name]
(2R)-2-(6-amino-9H-purin-9-yl)octan-1-ol
9H-Purine-9-ethanol, 6-amino-β-hexyl-, (βR)- [ACD/Index Name]
2-(6-Amino-purin-9-yl)-octan-1-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL335918/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.5±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.10
ACD/KOC (pH 5.5): 485.65
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.69
ACD/KOC (pH 7.4): 528.12
Polar Surface Area: 90 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 203.0±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 9.35E-010 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):  675.8
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4854e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.512E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.5802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1948
   Biowin6 (MITI Non-Linear Model):   0.0716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0930
 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):  1.25E-007 Pa (9.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0642 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.5
      Log Koc:  2.105 

 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 = -0.025 (BCF = 0.9441)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+012  hours   (9.947E+010 days)
    Half-Life from Model Lake : 2.604E+013  hours   (1.085E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.01e-005       1.2          1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr

Click to predict properties on the Chemicalize site


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