ChemSpider 2D Image | 9H-Purine-9-butanol, 6-amino-b-(methylamino)-, (R)- | C10H16N6O

9H-Purine-9-butanol, 6-amino-b-(methylamino)-, (R)-

  • Molecular FormulaC10H16N6O
  • Average mass236.274 Da
  • Monoisotopic mass236.138565 Da
  • ChemSpider ID398514

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-4-(6-Amino-9H-purin-9-yl)-2-(methylamino)-1-butanol [ACD/IUPAC Name]
(2R)-4-(6-Amino-9H-purin-9-yl)-2-(methylamino)-1-butanol [German] [ACD/IUPAC Name]
(2R)-4-(6-Amino-9H-purin-9-yl)-2-(méthylamino)-1-butanol [French] [ACD/IUPAC Name]
9H-Purine-9-butanol, 6-amino-b-(methylamino)-, (R)-
9H-Purine-9-butanol, 6-amino-β-(methylamino)-, (βR)- [ACD/Index Name]
(2R)-4-(6-AMINOPURIN-9-YL)-2-METHYLAMINOBUTAN-1-OL
(R)-4-(6-Amino-9H-purin-9-yl)-2-(methylamino)butan-1-ol
1-(3-R-(N-Methylamino)-4-hydroxybutyl)adenineThymine acyclonucleoside
1-[3-R-(N-Methylamino)-4-hydroxybutyl]adenineThymine acyclonucleoside
131652-74-9 [RN]

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

AIDS001817 [DBID]
AIDS-001817 [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: 517.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 266.9±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 62.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 159.4±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  1.636e+005
       log Kow used: -1.25 (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
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.088E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -17.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7139
   Biowin2 (Non-Linear Model)     :   0.4936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5100
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 16.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.2833 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.818 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.72
      Log Koc:  1.316 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+016  hours   (1.298E+015 days)
    Half-Life from Model Lake : 3.397E+017  hours   (1.415E+016 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       2.01e-010       0.861        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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