ChemSpider 2D Image | ({6-Amino-9-[2-(4-ethoxyphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)acetic acid | C17H19N5O4S

({6-Amino-9-[2-(4-ethoxyphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)acetic acid

  • Molecular FormulaC17H19N5O4S
  • Average mass389.429 Da
  • Monoisotopic mass389.115784 Da
  • ChemSpider ID2003592

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

({6-Amino-9-[2-(4-ethoxyphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)acetic acid [ACD/IUPAC Name]
({6-Amino-9-[2-(4-ethoxyphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[6-amino-9-[2-(4-ethoxyphenoxy)ethyl]-9H-purin-8-yl]thio]- [ACD/Index Name]
Acide ({6-amino-9-[2-(4-éthoxyphénoxy)éthyl]-9H-purin-8-yl}sulfanyl)acétique [French] [ACD/IUPAC Name]
({6-amino-9-[2-(4-ethoxyphenoxy)ethyl]-9H-purin-8-yl}thio)acetic acid
{6-Amino-9-[2-(4-ethoxy-phenoxy)-ethyl]-9H-purin-8-ylsulfanyl}-acetic acid
2-((6-amino-9-(2-(4-ethoxyphenoxy)ethyl)-9H-purin-8-yl)thio)acetic acid
2-[6-amino-9-[2-(4-ethoxyphenoxy)ethyl]purin-8-yl]sulfanylacetic acid
827333-04-0 [RN]
AC1MBWWD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/41227859 [DBID]
ChemDiv2_005223 [DBID]
MLS000702655 [DBID]
SMR000228969 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 683.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 366.9±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 100.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.40
    ACD/LogD (pH 7.4): -1.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 151 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 61.7±7.0 dyne/cm
    Molar Volume: 263.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-011 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):  61.97
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7202.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -20.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6649
   Biowin2 (Non-Linear Model)     :   0.6707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2067
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6483
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 22.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  1.36E+010 
   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 = 241.0353 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   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    :  408
      Log Koc:  2.611 

 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: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.914E+018  hours   (3.297E+017 days)
    Half-Life from Model Lake : 8.633E+019  hours   (3.597E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.67e-010       1.07         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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