ChemSpider 2D Image | 2-amino-9-{[3-(trifluoromethyl)phenyl]sulfonyl}-1,9-dihydro-6H-purin-6-one | C12H8F3N5O3S

2-amino-9-{[3-(trifluoromethyl)phenyl]sulfonyl}-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC12H8F3N5O3S
  • Average mass359.284 Da
  • Monoisotopic mass359.029999 Da
  • ChemSpider ID4257292

More details:

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

2-Amino-9-{[3-(trifluormethyl)phenyl]sulfonyl}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-amino-9-{[3-(trifluoromethyl)phenyl]sulfonyl}-1,9-dihydro-6H-purin-6-one
2-Amino-9-{[3-(trifluoromethyl)phenyl]sulfonyl}-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-{[3-(trifluorométhyl)phényl]sulfonyl}-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[[3-(trifluoromethyl)phenyl]sulfonyl]- [ACD/Index Name]

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

AO-623/37372017 [DBID]
ZINC04666688 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 605.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.0±34.3 °C
Index of Refraction: 1.714
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.35
ACD/KOC (pH 5.5): 115.55
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.35
ACD/KOC (pH 7.4): 115.55
Polar Surface Area: 128 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 68.0±7.0 dyne/cm
Molar Volume: 193.6±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  4.813e+004
       log Kow used: -1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.154E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -12.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0561
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8922  (months      )
   Biowin4 (Primary Survey Model) :   3.0550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2593
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4938
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 11.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  0.0528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4516 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  6.153E+004
      Log Koc:  4.789 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+011  hours   (5.243E+009 days)
    Half-Life from Model Lake : 1.373E+012  hours   (5.719E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000596        17           1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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