ChemSpider 2D Image | 8-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-9H-purin-6-amine | C17H21N5OS

8-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-9H-purin-6-amine

  • Molecular FormulaC17H21N5OS
  • Average mass343.447 Da
  • Monoisotopic mass343.146667 Da
  • ChemSpider ID519198

More details:

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

7H-Purin-6-amine, 8-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]- [ACD/Index Name]
8-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
8-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-7H-purin-6-amine [ACD/IUPAC Name]
8-({2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}sulfanyl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
8-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-9H-purin-6-amine
9H-purin-6-amine, 8-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]-
340297-11-2 [RN]
8-([2-(4-tert-Butylphenoxy)ethyl]sulfanyl)-9H-purin-6-amine
8-([2-(4-TERT-BUTYLPHENOXY)ETHYL]THIO)-9H-PURIN-6-AMINE
8-[2-(4-tert-butylphenoxy)ethylsulfanyl]-7H-purin-6-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/14334022 [DBID]
BAS 01857261 [DBID]
ZINC04117159 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.26
ACD/KOC (pH 5.5): 2068.20
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 277.01
ACD/KOC (pH 7.4): 1882.97
Polar Surface Area: 115 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 263.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-010 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):  2.321
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.8 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-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.531E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -14.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2983
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   3.1675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0633
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2618
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 18.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  2.28E+006 
   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 = 258.8055 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.756 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.345E+004
      Log Koc:  4.129 

 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 = 2.425 (BCF = 266.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.581E+013  hours   (1.492E+012 days)
    Half-Life from Model Lake : 3.907E+014  hours   (1.628E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       6.14e-007       0.992        1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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