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Search term: CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE | C18H21BrN6O2S

8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE

  • Molecular FormulaC18H21BrN6O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290448

More details:

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

8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
8-[(6-Brom-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-[(6-Bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amine [ACD/IUPAC Name]
8-[(6-Bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purine-9-propanamine, 6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-N-(1-methylethyl)- [ACD/Index Name]
8-(6-Bromobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine
CHEMBL383189
H64
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NChemBio.2007.10-comp33 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  5.069
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  462.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.467E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -18.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5996
   Biowin2 (Non-Linear Model)     :   0.1711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8080  (months      )
   Biowin4 (Primary Survey Model) :   3.1120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0967
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4383
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 22.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  1.94E+010 
   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 = 331.1819 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.253 Min
   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    :  2.24E+004
      Log Koc:  4.350 

 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 = 2.347 (BCF = 222.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.463E+017  hours   (1.86E+016 days)
    Half-Life from Model Lake : 4.869E+018  hours   (2.029E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.51e-009       0.775        1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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