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Search term: MF = 'C_{8}H_{10}N_{4}S'
ChemSpider 2D Image | 6-(Isopropylthio)purine | C8H10N4S

6-(Isopropylthio)purine

  • Molecular FormulaC8H10N4S
  • Average mass194.257 Da
  • Monoisotopic mass194.062622 Da
  • ChemSpider ID2929968

More details:

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

5443-87-8 [RN]
6-(Isopropylsulfanyl)-1H-purin [German] [ACD/IUPAC Name]
6-(Isopropylsulfanyl)-1H-purine [ACD/IUPAC Name]
6-(Isopropylsulfanyl)-1H-purine [French] [ACD/IUPAC Name]
6-(Isopropylthio)purine
7H-Purine, 6-[(1-methylethyl)thio]- [ACD/Index Name]
1H-Purine, 6-[(1-methylethyl)thio]-
6-(methylethylthio)purine
6-(propan-2-ylsulfanyl)-7H-purine
6-(PROPAN-2-YLSULFANYL)-9H-PURINE
More...

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

2X1HOW5AEU [DBID]
C15347 [DBID]
UNII:2X1HOW5AEU [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: 446.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 223.9±23.2 °C
Index of Refraction: 1.652
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.17
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 82.97
Polar Surface Area: 80 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 146.4±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
    Subcooled liquid VP: 6.07E-006 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):  4913
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -7.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1008
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3202
 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):  0.000809 Pa (6.07E-006 mm Hg)
  Log Koa (Koawin est  ): 8.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4666 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.6
      Log Koc:  2.028 

 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 = 0.183 (BCF = 1.523)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+006  hours   (8.565E+004 days)
    Half-Life from Model Lake : 2.242E+007  hours   (9.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00953         1.19         1000       
   Water     33.8            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 595 hr

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