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Search term: MF = 'C_{21}H_{28}N_{4}O_{2}S'
ChemSpider 2D Image | MFCD03297243 | C21H28N4O2S

MFCD03297243

  • Molecular FormulaC21H28N4O2S
  • Average mass400.538 Da
  • Monoisotopic mass400.193298 Da
  • ChemSpider ID3049778

More details:

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

1H-Purine-2,6-dione, 7-hexyl-3,7-dihydro-1,3-dimethyl-8-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
7-HEXYL-1,3-DIMETHYL-8-((4-METHYLBENZYL)THIO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-Hexyl-1,3-dimethyl-8-[(4-methylbenzyl)sulfanyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Hexyl-1,3-dimethyl-8-[(4-methylbenzyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Hexyl-1,3-diméthyl-8-[(4-méthylbenzyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03297243
489442-17-3 [RN]
7-hexyl-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
7-hexyl-1,3-dimethyl-8-{[(4-methylphenyl)methyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

ZINC02273009 [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: 581.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.4±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 115.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 20105.23
    ACD/KOC (pH 5.5): 41869.21
    ACD/LogD (pH 7.4): 5.97
    ACD/BCF (pH 7.4): 20105.23
    ACD/KOC (pH 7.4): 41869.21
    Polar Surface Area: 84 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 327.6±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.02243
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -10.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7200
   Biowin2 (Non-Linear Model)     :   0.4358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2125
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3512
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.6E+004 
   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 =  58.4420 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.196 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    :  4511
      Log Koc:  3.654 

 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 = 3.927 (BCF = 8456)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.059E+009  hours   (1.275E+008 days)
    Half-Life from Model Lake : 3.338E+010  hours   (1.391E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0497          4.39         1000       
   Water     3.74            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  55.8            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

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