ChemSpider 2D Image | 3-(9H-Purin-9-yl)-2-nonanol | C14H22N4O

3-(9H-Purin-9-yl)-2-nonanol

  • Molecular FormulaC14H22N4O
  • Average mass262.351 Da
  • Monoisotopic mass262.179352 Da
  • ChemSpider ID19983693

More details:

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

103298-53-9 [RN]
3-(9H-Purin-9-yl)-2-nonanol [German] [ACD/IUPAC Name]
3-(9H-Purin-9-yl)-2-nonanol [ACD/IUPAC Name]
3-(9H-Purin-9-yl)-2-nonanol [French] [ACD/IUPAC Name]
3-(9H-purin-9-yl)nonan-2-ol
9H-Purine-9-ethanol, β-hexyl-α-methyl- [ACD/Index Name]
9H-Purine-9-ethanol, β-hexyl-α-methyl-, (R*,S*)-(±)-
(2r,3s)-3-(9h-purin-9-yl)nonan-2-ol
3-Purin-9-yl-nonan-2-ol
81129-36-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 418.1±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 206.7±30.4 °C
Index of Refraction: 1.598
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.23
ACD/KOC (pH 5.5): 758.85
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.48
ACD/KOC (pH 7.4): 761.41
Polar Surface Area: 64 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 221.5±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  361
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0777  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.1549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0039
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 12.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5623 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.7
      Log Koc:  2.085 

 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 = 0.225 (BCF = 1.681)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.365E+008  hours   (2.652E+007 days)
    Half-Life from Model Lake : 6.943E+009  hours   (2.893E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00186         4.7          1000       
   Water     22.3            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.0832          3.24e+003    0          
     Persistence Time: 713 hr

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