ChemSpider 2D Image | Purine, 2-amino-6-(phenethylthio)- | C13H13N5S

Purine, 2-amino-6-(phenethylthio)-

  • Molecular FormulaC13H13N5S
  • Average mass271.341 Da
  • Monoisotopic mass271.089172 Da
  • ChemSpider ID820407

More details:

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

1H-Purin-2-amine, 6-[(2-phenylethyl)thio]-
6-[(2-Phenylethyl)sulfanyl]-9H-purin-2-amin [German] [ACD/IUPAC Name]
6-[(2-Phenylethyl)sulfanyl]-9H-purin-2-amine [ACD/IUPAC Name]
6-[(2-Phényléthyl)sulfanyl]-9H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 6-[(2-phenylethyl)thio]- [ACD/Index Name]
Purine, 2-amino-6-(phenethylthio)-
6-((2-phenylethyl)thio)-9H-purin-2-amine
6-(2-Phenylethylsulfanyl)-7~{h}-Purin-2-Amine
6-(Phenethylthio)-7H-purin-2-amine
6-PHENETHYLSULFANYL-7H-PURIN-2-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00013415 [DBID]
NCI60_003252 [DBID]
NCIMech_000318 [DBID]
NCIStruc1_000418 [DBID]
NCIStruc2_000499 [DBID]
NSC35866 [DBID]
NSC-35866 [DBID]
ZINC00540407 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.4±34.3 °C
Index of Refraction: 1.735
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.66
ACD/KOC (pH 5.5): 617.10
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.43
ACD/KOC (pH 7.4): 614.56
Polar Surface Area: 106 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 88.7±5.0 dyne/cm
Molar Volume: 192.5±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-011  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  167.9
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.6 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 :   3.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.165E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -8.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5674
   Biowin2 (Non-Linear Model)     :   0.4073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2098
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1081
 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):  7.23E-007 Pa (5.42E-009 mm Hg)
  Log Koa (Koawin est  ): 11.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15 
       Octanol/air (Koa) model:  0.0475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9547 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4493
      Log Koc:  3.653 

 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 = 1.130 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.183E+007  hours   (1.326E+006 days)
    Half-Life from Model Lake : 3.472E+008  hours   (1.447E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0297          1.19         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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