ChemSpider 2D Image | 7-Hexopyranosyl-N-(3-methyl-2-buten-1-yl)-7H-purin-6-amine | C16H23N5O5

7-Hexopyranosyl-N-(3-methyl-2-buten-1-yl)-7H-purin-6-amine

  • Molecular FormulaC16H23N5O5
  • Average mass365.384 Da
  • Monoisotopic mass365.169922 Da
  • ChemSpider ID292349

More details:

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

7-Hexopyranosyl-N-(3-methyl-2-buten-1-yl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
7-Hexopyranosyl-N-(3-methyl-2-buten-1-yl)-7H-purin-6-amine [ACD/IUPAC Name]
7-Hexopyranosyl-N-(3-méthyl-2-butén-1-yl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
7H-Purin-6-amine, 7-hexopyranosyl-N-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-7-yl]oxane-3,4,5-triol
59384-58-6 [RN]
Isopentenyl-Adenine-7-glucoside
isopentenyladenine-7-N-glucoside
MGS-1-A04

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

NSC315506 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 673.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.2±34.3 °C
Index of Refraction: 1.711
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.04
ACD/KOC (pH 5.5): 94.23
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 95.37
Polar Surface Area: 146 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 228.1±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-018  (Modified Grain method)
    Subcooled liquid VP: 1.33E-015 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):  1795
       log Kow used: 0.52 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.151E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -20.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.0454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6578
 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):  1.77E-013 Pa (1.33E-015 mm Hg)
  Log Koa (Koawin est  ): 21.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+007 
       Octanol/air (Koa) model:  5.2E+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 = 363.7163 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.173 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.93E+019  hours   (1.221E+018 days)
    Half-Life from Model Lake : 3.196E+020  hours   (1.332E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.11e-006       0.336        1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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