ChemSpider 2D Image | 2-{4-[(6-Hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-piperazinyl}-N-[2-(trifluoromethyl)phenyl]acetamide | C23H26F3N3O2

2-{4-[(6-Hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-piperazinyl}-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC23H26F3N3O2
  • Average mass433.467 Da
  • Monoisotopic mass433.197723 Da
  • ChemSpider ID11164799

More details:

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

1-Piperazineacetamide, 4-[(2,3-dihydro-6-hydroxy-1H-inden-5-yl)methyl]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-{4-[(6-Hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-piperazinyl}-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{4-[(6-Hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-piperazinyl}-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-{4-[(6-Hydroxy-2,3-dihydro-1H-indén-5-yl)méthyl]-1-pipérazinyl}-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 29.33
ACD/KOC (pH 5.5): 217.26
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 212.42
ACD/KOC (pH 7.4): 1573.30
Polar Surface Area: 56 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 326.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-013  (Modified Grain method)
    Subcooled liquid VP: 6.74E-011 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):  9.146
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -16.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0455
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0712  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4800  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4739
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1983
 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):  8.99E-009 Pa (6.74E-011 mm Hg)
  Log Koa (Koawin est  ): 19.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  1.6E+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 = 185.8668 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.429E+006
      Log Koc:  6.155 

 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 = 1.911 (BCF = 81.5)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+015  hours   (5.509E+013 days)
    Half-Life from Model Lake : 1.442E+016  hours   (6.01E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.61e-008       1.38         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement