ChemSpider 2D Image | (+)-EHNA | C14H23N5O

(+)-EHNA

  • Molecular FormulaC14H23N5O
  • Average mass277.365 Da
  • Monoisotopic mass277.190247 Da
  • ChemSpider ID132030

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-EHNA
(2S,3R)-3-(6-Amino-9H-purin-9-yl)-2-nonanol [ACD/IUPAC Name]
(2S,3R)-3-(6-Amino-9H-purin-9-yl)-2-nonanol [German] [ACD/IUPAC Name]
(2S,3R)-3-(6-Amino-9H-purin-9-yl)-2-nonanol [French] [ACD/IUPAC Name]
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
(2S,3R)-3-(6-Amino-purin-9-yl)-nonan-2-ol
(2S,3R)-EHNA
9H-Purine-9-ethanol, 6-amino-β-hexyl-α-methyl-, (αS,βR)- [ACD/Index Name]
erythro-9-Amino-β-hexyl-­α-methyl-9H-purine-9-ethanol
(2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_002100 [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: 478.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.0±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 60.02
ACD/KOC (pH 5.5): 633.17
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.58
ACD/KOC (pH 7.4): 702.42
Polar Surface Area: 90 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 218.2±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  247.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7865e+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 :   5.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -13.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.5311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9096  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1785
 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):  1.17E-007 Pa (8.81E-010 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5623 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  201.2
      Log Koc:  2.304 

 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 = 0.297 (BCF = 1.98)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+012  hours   (7.695E+010 days)
    Half-Life from Model Lake : 2.015E+013  hours   (8.394E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.34e-005       1.17         1000       
   Water     21.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 724 hr

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