ChemSpider 2D Image | AMG-0347 | C24H26F3N3O2

AMG-0347

  • Molecular FormulaC24H26F3N3O2
  • Average mass445.477 Da
  • Monoisotopic mass445.197723 Da
  • ChemSpider ID9736140

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(7-Hydroxy-5,6,7,8-tétrahydro-1-naphtalényl)-3-[2-(1-pipéridinyl)-6-(trifluorométhyl)-3-pyridinyl]acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(7-Hydroxy-5,6,7,8-tetrahydro-1-naphthalenyl)-3-[2-(1-piperidinyl)-6-(trifluoromethyl)-3-pyridinyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(7-Hydroxy-5,6,7,8-tetrahydro-1-naphthalinyl)-3-[2-(1-piperidinyl)-6-(trifluormethyl)-3-pyridinyl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-[2-(1-piperidinyl)-6-(trifluoromethyl)-3-pyridinyl]-N-(5,6,7,8-tetrahydro-7-hydroxy-1-naphthalenyl)-, (2E)- [ACD/Index Name]
946615-43-6 [RN]
AMG-0347
CD7L9290QR
UNII:CD7L9290QR
(E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
2-Propenamide, 3-(2-(1-piperidinyl)-6-(trifluoromethyl)-3-pyridinyl)-N-(5,6,7,8-tetrahydro-7-hydroxy-1-naphthalenyl)-, (2E)-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.8±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 575.29
ACD/KOC (pH 5.5): 3287.66
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 576.40
ACD/KOC (pH 7.4): 3294.01
Polar Surface Area: 65 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 55.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-015  (Modified Grain method)
    Subcooled liquid VP: 6.73E-013 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):  0.1427
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1161.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0241
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5120
 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):  8.97E-011 Pa (6.73E-013 mm Hg)
  Log Koa (Koawin est  ): 20.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+004 
       Octanol/air (Koa) model:  3.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7236 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 230.3836 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.447498 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    36.497498 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.776 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.754 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.164E+005
      Log Koc:  5.066 

 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 = 2.949 (BCF = 889.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+014  hours   (4.858E+012 days)
    Half-Life from Model Lake : 1.272E+015  hours   (5.299E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       3.57e-005       0.46         1000       
   Water     3.31            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.9             3.89e+004    0          
     Persistence Time: 8.87e+003 hr

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