ChemSpider 2D Image | GSK334429 | C20H29F3N4O

GSK334429

  • Molecular FormulaC20H29F3N4O
  • Average mass398.466 Da
  • Monoisotopic mass398.229340 Da
  • ChemSpider ID9627162

More details:

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

(4-Isopropyl-1,4-diazepan-1-yl){1-[6-(trifluormethyl)-3-pyridinyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
(4-Isopropyl-1,4-diazepan-1-yl){1-[6-(trifluoromethyl)-3-pyridinyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
(4-Isopropyl-1,4-diazépan-1-yl){1-[6-(trifluorométhyl)-3-pyridinyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
1-(1-methylethyl)-4-((1-(6-(trifluoromethyl)-3-pyridinyl)-4-piperidinyl)carbonyl)hexahydro-1H-1,4-diazepine
GSK334429
Methanone, [hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl][1-[6-(trifluoromethyl)-3-pyridinyl]-4-piperidinyl]- [ACD/Index Name]
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]methanone
799557-57-6 [RN]
GSK 334429
GSK-334429

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±30.1 °C
Index of Refraction: 1.515
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.35
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 12.11
ACD/KOC (pH 7.4): 105.64
Polar Surface Area: 40 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 334.2±3.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  10.45
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3175
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6091  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3329
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8924
 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):  7.63E-005 Pa (5.72E-007 mm Hg)
  Log Koa (Koawin est  ): 16.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  9.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6980 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+005
      Log Koc:  5.213 

 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 = 1.533 (BCF = 34.1)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+012  hours   (9.739E+010 days)
    Half-Life from Model Lake :  2.55E+013  hours   (1.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       3.25e-009       2.89         1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr

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