ChemSpider 2D Image | 9H-purine, 6-[(2-phenylethyl)thio]- | C13H12N4S

9H-purine, 6-[(2-phenylethyl)thio]-

  • Molecular FormulaC13H12N4S
  • Average mass256.326 Da
  • Monoisotopic mass256.078278 Da
  • ChemSpider ID515088

More details:

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

6-[(2-Phenylethyl)sulfanyl]-1H-purine [ACD/IUPAC Name]
6-[(2-Phenylethyl)sulfanyl]-7H-purin [German] [ACD/IUPAC Name]
6-[(2-Phényléthyl)sulfanyl]-7H-purine [French] [ACD/IUPAC Name]
6-[(2-Phenylethyl)sulfanyl]-7H-purine [ACD/IUPAC Name]
7H-Purine, 6-[(2-phenylethyl)thio]- [ACD/Index Name]
9H-purine, 6-[(2-phenylethyl)thio]-
1H-Purine, 6-((2-phenylethyl)thio)-
5443-90-3 [RN]
6-(2-phenylethylsulfanyl)-7H-purine
6-(2-phenylethylthio)purine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2355/0099445 [DBID]
AG-690/11240028 [DBID]
BIM-0013613.P001 [DBID]
CBMicro_013667 [DBID]
ChemDiv2_003244 [DBID]
MLS000702636 [DBID]
SMR000226113 [DBID]
ZINC00053588 [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: 541.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 281.2±27.3 °C
Index of Refraction: 1.705
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.55
ACD/KOC (pH 5.5): 411.67
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.49
ACD/KOC (pH 7.4): 397.84
Polar Surface Area: 80 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 189.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-010  (Modified Grain method)
    Subcooled liquid VP: 6.5E-008 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):  181.2
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.8513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0008
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2905
 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):  8.67E-006 Pa (6.5E-008 mm Hg)
  Log Koa (Koawin est  ): 11.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.0685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.846 

 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2774
      Log Koc:  3.443 

 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 = 1.176 (BCF = 15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.89E+007  hours   (1.621E+006 days)
    Half-Life from Model Lake : 4.243E+008  hours   (1.768E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00368         1.19         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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