ChemSpider 2D Image | 9-(5-S-Isobutyl-5-thiopentofuranosyl)-9H-purin-6-amine | C14H21N5O3S

9-(5-S-Isobutyl-5-thiopentofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC14H21N5O3S
  • Average mass339.413 Da
  • Monoisotopic mass339.136505 Da
  • ChemSpider ID3251384

More details:

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

9-(5-S-Isobutyl-5-thiopentofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(5-S-Isobutyl-5-thiopentofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(5-S-Isobutyl-5-thiopentofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-S-(2-methylpropyl)-5-thiopentofuranosyl]- [ACD/Index Name]
2-(6-aminopurin-9-yl)-5-[(2-methylpropylthio)methyl]oxolane-3,4-diol
2-(6-Amino-purin-9-yl)-5-isobutylsulfanylmethyl-tetrahydro-furan-3,4-diol
9-[5-S-(2-methylpropyl)-5-thiopentofuranosyl]-9H-purin-6-amine

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

TimTec1_004023 [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: 631.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 335.5±34.3 °C
Index of Refraction: 1.753
Molar Refractivity: 85.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 87.60
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.81
ACD/KOC (pH 7.4): 90.73
Polar Surface Area: 145 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 208.0±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-015  (Modified Grain method)
    Subcooled liquid VP: 4.4E-013 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):  2648
       log Kow used: 0.51 (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 :   7.60E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -20.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3223
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0164
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2605
 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):  5.87E-011 Pa (4.4E-013 mm Hg)
  Log Koa (Koawin est  ): 21.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E+004 
       Octanol/air (Koa) model:  2.56E+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 = 256.5453 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.019 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+019  hours   (5.914E+017 days)
    Half-Life from Model Lake : 1.548E+020  hours   (6.451E+018 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       3.41e-009       1            1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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