ChemSpider 2D Image | 9H-purin-6-ol, 2,8-diamino-9-(2-thienylmethyl)- | C10H10N6OS

9H-purin-6-ol, 2,8-diamino-9-(2-thienylmethyl)-

  • Molecular FormulaC10H10N6OS
  • Average mass262.291 Da
  • Monoisotopic mass262.063690 Da
  • ChemSpider ID129687

More details:

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

2,8-Diamino-9-(2-thienylmethyl)-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2,8-Diamino-9-(2-thienylmethyl)-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2,8-Diamino-9-(2-thiénylméthyl)-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2,8-diamino-3,9-dihydro-9-(2-thienylmethyl)- [ACD/Index Name]
9H-purin-6-ol, 2,8-diamino-9-(2-thienylmethyl)-
104162-90-5 [RN]
2,8-Diamino-9-(thiophen-2-ylmethyl)-1H-purin-6(9H)-one
2,8-diamino-9-(thiophen-2-ylmethyl)-9H-purin-6-ol
2,8-Diamino-9-thiophen-2-ylmethyl-1,9-dihydro-purin-6-one
8-amino-9-(2-thienylmethyl)guanine
More...

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

PD 119229 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 628.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.0±34.3 °C
Index of Refraction: 1.945
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 54.60
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.52
Polar Surface Area: 140 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 101.2±7.0 dyne/cm
Molar Volume: 138.4±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  6.383e+005
       log Kow used: -1.76 (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
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.218E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -17.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0992
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  1.27E+003 
   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 = 160.6828 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+016  hours   (4.806E+014 days)
    Half-Life from Model Lake : 1.258E+017  hours   (5.243E+015 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       6.19e-010       1.58         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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