ChemSpider 2D Image | (6aS,9aR)-5-Methyl-2-[4-(trifluoromethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(3H)-one | C19H18F3N5O

(6aS,9aR)-5-Methyl-2-[4-(trifluoromethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(3H)-one

  • Molecular FormulaC19H18F3N5O
  • Average mass389.374 Da
  • Monoisotopic mass389.146332 Da
  • ChemSpider ID4470853

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS,9aR)-5-Methyl-2-[4-(trifluormethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(3H)-on [German] [ACD/IUPAC Name]
(6aS,9aR)-5-Methyl-2-[4-(trifluoromethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(3H)-one [ACD/IUPAC Name]
(6aS,9aR)-5-Méthyl-2-[4-(trifluorométhyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(3H)-one [French] [ACD/IUPAC Name]
167298-74-0 [RN]
Cyclopent[4,5]imidazo[2,1-b]purin-4(3H)-one, 5,6a,7,8,9,9a-hexahydro-5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-, (6aS,9aR)- [ACD/Index Name]
rel-(6aR,9aS)-5,6a,7,8,9,9a-Hexahydro-5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]cyclopent[4,5]imidazo[2,1-b]purin-4(1H)-one
(11S,15R)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SCH51866
SCH-51866

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

UNII-F8GU4PSP29 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 600.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.59
ACD/KOC (pH 5.5): 200.91
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.60
ACD/KOC (pH 7.4): 201.11
Polar Surface Area: 65 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 241.9±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  537.3
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3066
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5960
 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):  6.25E-008 Pa (4.69E-010 mm Hg)
  Log Koa (Koawin est  ): 12.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0919 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.919 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    :  6.473E+005
      Log Koc:  5.811 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.106E+010  hours   (1.294E+009 days)
    Half-Life from Model Lake : 3.388E+011  hours   (1.412E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000934        9.26         1000       
   Water     47.7            4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.68e+003 hr

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