Found 1 result

Search term: QKOOKYJEXPQXLA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00653055 | C16H24N4O2S

MFCD00653055

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID2138608

More details:

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

1-METHYL-3-OCTYL-6,7-DIHYDRO(1,3)THIAZOLO(2,3-F)PURINE-2,4(1H,3H)-DIONE
1-Methyl-3-octyl-6,7-dihydro[1,3]thiazolo[2,3-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1-Methyl-3-octyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1-Méthyl-3-octyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
1-Methyl-3-octyl-6,7-dihydro-1H-thiazolo[2,3-f]purine-2,4-dione
MFCD00653055
Thiazolo[2,3-f]purine-2,4(1H,3H)-dione, 6,7-dihydro-1-methyl-3-octyl- [ACD/Index Name]
1-methyl-3-octyl-1,3,5-trihydro-6H,7H-1,3-thiazolidino[3,2-h]purine-2,4-dione
1-methyl-3-octyl-1H,2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-g]purine-2,4-dione
329700-88-1 [RN]
More...

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

BAS 00288252 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 525.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 92.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1456.10
    ACD/KOC (pH 5.5): 6391.90
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1458.22
    ACD/KOC (pH 7.4): 6401.18
    Polar Surface Area: 84 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 249.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  0.8407
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.5187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3011
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1193 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  274.1
      Log Koc:  2.438 

 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 = 1.860 (BCF = 72.52)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.215E+008  hours   (1.34E+007 days)
    Half-Life from Model Lake : 3.508E+009  hours   (1.462E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0768          4.5          1000       
   Water     15.8            360          1000       
   Soil      76.3            720          1000       
   Sediment  7.85            3.24e+003    0          
     Persistence Time: 746 hr

    Click to predict properties on the Chemicalize site


    Advertisement