ChemSpider 2D Image | Adamantan-1-yl[3-amino-6-tert-butyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone | C23H27F3N2OS

Adamantan-1-yl[3-amino-6-tert-butyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

  • Molecular FormulaC23H27F3N2OS
  • Average mass436.534 Da
  • Monoisotopic mass436.179626 Da
  • ChemSpider ID2756912

More details:

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

Adamantan-1-yl[3-amino-6-(2-methyl-2-propanyl)-4-(trifluormethyl)thieno[2,3-b]pyridin-2-yl]methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl[3-amino-6-(2-methyl-2-propanyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone [ACD/IUPAC Name]
Adamantan-1-yl[3-amino-6-(2-méthyl-2-propanyl)-4-(trifluorométhyl)thiéno[2,3-b]pyridin-2-yl]méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl[3-amino-6-tert-butyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
Methanone, [3-amino-6-(1,1-dimethylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[3-amino-6-tert-butyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-adamantyl[3-amino-6-tert-butyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
1-adamantyl-[3-amino-6-tert-butyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
445390-78-3 [RN]
AC1MRG2U
More...

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

AM-807/41062413 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.7±28.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.60
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41708.81
    ACD/KOC (pH 5.5): 70554.94
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41780.40
    ACD/KOC (pH 7.4): 70676.05
    Polar Surface Area: 84 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 330.5±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-008 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):  0.003676
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.313E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -9.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4380
 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):  4.32E-006 Pa (3.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  4.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1578 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.643E+006
      Log Koc:  6.752 

 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 = 3.593 (BCF = 3914)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+008  hours   (8.595E+006 days)
    Half-Life from Model Lake :  2.25E+009  hours   (9.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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        3.24         1000       
   Water     0.741           4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  44.8            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement