ChemSpider 2D Image | GS-39783 | C15H23N5O2S

GS-39783

  • Molecular FormulaC15H23N5O2S
  • Average mass337.440 Da
  • Monoisotopic mass337.157257 Da
  • ChemSpider ID5037184

More details:






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

39069-52-8 [RN]
4,6-Pyrimidinediamine, N4,N6-dicyclopentyl-2-(methylthio)-5-nitro- [ACD/Index Name]
GS39783
GS-39783 [Wiki]
N,N'-Dicyclopentyl-2-(methylsulfanyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N,N'-Dicyclopentyl-2-(methylsulfanyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N,N'-Dicyclopentyl-2-(méthylsulfanyl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N,N'-Dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
N,N'-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine
[39069-52-8]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G5919_SIGMA [DBID]
NCGC00025340-01 [DBID]
Tocris-2001 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1820
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1820
      no pictogram Axon Medchem 1820
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1820
      Warning Axon Medchem 1820
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2001
      GABAB Receptors Tocris Bioscience 2001
      Novel positive allosteric modulator of GABAB receptor function. Potentiates the effects of GABA on [35S]GTP?S binding at recombinant and native GABAB receptors (EC50 values are 2.1 and 3.1?M respectiv ely). Decreases cocaine self-administration, blocks the rewarding properties of nicotine and produces anxiolytic-like activity without the side effects associated with baclofen or benzodiazepines. Tocris Bioscience 2001
      Positive allosteric modulator of GABAB receptor function. Potentiates the effects of GABA on [35S]GTP?S binding at recombinant and native GABAB receptors (EC50 values are 2.1 and 3.1?M respectively). Decreases cocaine self-administration, blocks the rewarding properties of nicotine and produces anxiolytic-like activity without the side effects associated with baclofen or benzodiazepines. Tocris Bioscience 2001
      Positive allosteric modulator of GABAB receptor function. Potentiates the effects of GABA on [35S]GTPgammaS binding at recombinant and native GABAB receptors (EC50 values are 2.1 and 3.1muM respectively). Decreases cocaine self-administration, blocks the rewarding properties of nicotine and produces anxiolytic-like activity without the side effects associated with baclofen or benzodiazepines. Tocris Bioscience 2001
      Positive modulator at GABAB receptors Tocris Bioscience 2001

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 90.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29434.09
ACD/KOC (pH 5.5): 54999.69
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29440.59
ACD/KOC (pH 7.4): 55011.83
Polar Surface Area: 121 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 259.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  1.582
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.869E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -9.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1856
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.0357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8944
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9350 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.3
      Log Koc:  2.544 

 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 = 2.608 (BCF = 405.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+008  hours   (6.347E+006 days)
    Half-Life from Model Lake : 1.662E+009  hours   (6.924E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000215        1.95         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.99            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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