ChemSpider 2D Image | HE-NECA | C18H24N6O4

HE-NECA

  • Molecular FormulaC18H24N6O4
  • Average mass388.421 Da
  • Monoisotopic mass388.185913 Da
  • ChemSpider ID144161

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4R,5R)-5-[6-Amino-2-(1-hexin-1-yl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-[6-Amino-2-(1-hexyn-1-yl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamide [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-[6-Amino-2-(1-hexyn-1-yl)-9H-purin-9-yl]-N-éthyl-3,4-dihydroxytétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-[6-Amino-2-(hex-1-yn-1-yl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
141018-30-6 [RN]
2-(1-Hexyn-1-yl)adenosine-5'-N-ethyluronamide
2-Hexynyl-5'-ethylcarboxamidoadenosine
2-Hexynyl-NECA
HE-NECA
MFCD03095611
More...

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

EU-0100635 [DBID]
H8034_SIGMA [DBID]
nchembio873-comp56 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 99.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.22
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.25
Polar Surface Area: 148 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 259.7±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-020  (Modified Grain method)
    Subcooled liquid VP: 3.35E-017 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):  299.1
       log Kow used: 1.27 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -24.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6176
   Biowin2 (Non-Linear Model)     :   0.2549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3119
 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):  4.47E-015 Pa (3.35E-017 mm Hg)
  Log Koa (Koawin est  ): 26.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+008 
       Octanol/air (Koa) model:  4.53E+013 
   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 = 258.0385 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.845 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  10
      Log Koc:  1.000 

 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 = 0.275 (BCF = 1.885)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.672E+023  hours   (1.947E+022 days)
    Half-Life from Model Lake : 5.096E+024  hours   (2.123E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.26e-009       0.994        1000       
   Water     31.9            360          1000       
   Soil      68              720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 629 hr

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