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Search term: AJMDBPAFRPBUDE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00022660 | C12H18N4S

MFCD00022660

  • Molecular FormulaC12H18N4S
  • Average mass250.363 Da
  • Monoisotopic mass250.125214 Da
  • ChemSpider ID85897

More details:

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

1H-purine, 6-(heptylthio)-
280-364-7 [EINECS]
6-(Heptylsulfanyl)-7H-purin [German] [ACD/IUPAC Name]
6-(Heptylsulfanyl)-7H-purine [ACD/IUPAC Name]
6-(Heptylsulfanyl)-7H-purine [French] [ACD/IUPAC Name]
6-(heptylthio)-9H-purine
6-(heptylthio)-9H-purine|6-HEPTYLMERCAPTOPURINE
6-N-HEPTYLMERCAPTOPURINE
7H-Purine, 6-(heptylthio)- [ACD/Index Name]
83277-80-9 [RN]
More...

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

H4000_SIGMA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 240.3±23.2 °C
    Index of Refraction: 1.598
    Molar Refractivity: 72.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1080.94
    ACD/KOC (pH 5.5): 5165.50
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1049.57
    ACD/KOC (pH 7.4): 5015.61
    Polar Surface Area: 80 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 211.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-009  (Modified Grain method)
    Subcooled liquid VP: 2.93E-007 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):  44.95
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7368
   Biowin2 (Non-Linear Model)     :   0.7854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9442  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2807
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4039
 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):  3.91E-005 Pa (2.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0768 
       Octanol/air (Koa) model:  0.0074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.735 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9291 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1472
      Log Koc:  3.168 

 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 = 1.752 (BCF = 56.46)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.532E+005  hours   (3.138E+004 days)
    Half-Life from Model Lake : 8.217E+006  hours   (3.424E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0548          1.19         1000       
   Water     20.4            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.48            3.24e+003    0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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