ChemSpider 2D Image | 2-butyn-1-ol, 4-(9H-purin-6-ylthio)- | C9H8N4OS

2-butyn-1-ol, 4-(9H-purin-6-ylthio)-

  • Molecular FormulaC9H8N4OS
  • Average mass220.251 Da
  • Monoisotopic mass220.041885 Da
  • ChemSpider ID13086636

More details:

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

2-Butyn-1-ol, 4-(7H-purin-6-ylthio)- [ACD/Index Name]
2-butyn-1-ol, 4-(9H-purin-6-ylthio)-
4-(7H-Purin-6-ylsulfanyl)-2-butin-1-ol [German] [ACD/IUPAC Name]
4-(7H-Purin-6-ylsulfanyl)-2-butyn-1-ol [ACD/IUPAC Name]
4-(7H-Purin-6-ylsulfanyl)-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-(7H-purin-6-ylsulfanyl)but-2-yn-1-ol
4-(9H-purin-6-ylsulfanyl)-2-butyn-1-ol
4-(9H-purin-6-ylsulfanyl)but-2-yn-1-ol
4-(9H-Purin-6-ylsulfanyl)-but-2-yn-1-ol
4-(9H-purin-6-ylthio)-2-butyn-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 578.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 303.8±28.7 °C
    Index of Refraction: 1.741
    Molar Refractivity: 57.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 38.14
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.08
    ACD/KOC (pH 7.4): 36.15
    Polar Surface Area: 100 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 110.5±5.0 dyne/cm
    Molar Volume: 143.0±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  4230
       log Kow used: -0.47 (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:
       Propargyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.386E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8014
   Biowin2 (Non-Linear Model)     :   0.7309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.1507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8300
 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):  1.33E-007 Pa (9.98E-010 mm Hg)
  Log Koa (Koawin est  ): 12.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.6942 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.09
      Log Koc:  1.117 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.241E+011  hours   (3.017E+010 days)
    Half-Life from Model Lake : 7.899E+012  hours   (3.291E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.34e-005       1.08         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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