ChemSpider 2D Image | 2-Amino-9-{[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl}-3,9-dihydro-6H-purin-6-one | C13H19N5O2

2-Amino-9-{[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl}-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC13H19N5O2
  • Average mass277.322 Da
  • Monoisotopic mass277.153870 Da
  • ChemSpider ID7992814
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Amino-9-{[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-{[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl}-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-{[(1R,2S)-2-(hydroxyméthyl)cyclohexyl]méthyl}-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl]- [ACD/Index Name]
120330-37-2 [RN]
129982-32-7 [RN]
2-Amino-9-((cis-2-(hydroxymethyl)cyclohexyl)methyl)-1H-purin-6(9H)-one
2-Amino-9-((cis-2-(hydroxymethyl)cyclohexyl)methyl)-3H-purin-6(9H)-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 581.5±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.5±29.0 °C
Index of Refraction: 1.767
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 82.87
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 84.46
Polar Surface Area: 106 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 172.7±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-014  (Modified Grain method)
    Subcooled liquid VP: 6.46E-012 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):  2.439e+005
       log Kow used: -1.37 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.296E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -16.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7742
   Biowin2 (Non-Linear Model)     :   0.5470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6591
 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):  8.61E-010 Pa (6.46E-012 mm Hg)
  Log Koa (Koawin est  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+003 
       Octanol/air (Koa) model:  120 
   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 = 140.0850 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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    :  1959
      Log Koc:  3.292 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.578E+014  hours   (1.907E+013 days)
    Half-Life from Model Lake : 4.994E+015  hours   (2.081E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.39e-006       1.81         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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