ChemSpider 2D Image | 2-(2-Methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethanone | C20H21F3N2O2

2-(2-Methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethanone

  • Molecular FormulaC20H21F3N2O2
  • Average mass378.388 Da
  • Monoisotopic mass378.155518 Da
  • ChemSpider ID1100343

More details:

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

2-(2-Methoxyphenyl)-1-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-(2-Methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-(2-Méthoxyphényl)-1-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
1-[(2-methoxyphenyl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperazine
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazino]ethanone
2-(2-METHOXYPHENYL)-1-{4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZIN-1-YL}ETHAN-1-ONE
2-(2-METHOXYPHENYL)-1-{4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZIN-1-YL}ETHANONE
cid_1312683

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

MLS000112406 [DBID]
SMR000108320 [DBID]
ZINC01139721 [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: 514.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.7±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.97
ACD/KOC (pH 5.5): 2146.88
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 317.05
ACD/KOC (pH 7.4): 2147.40
Polar Surface Area: 33 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 302.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  1.649
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2385
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0351
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0735
 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):  9.19E-005 Pa (6.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  37.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6951 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.546E+004
      Log Koc:  4.744 

 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 = 2.367 (BCF = 233)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.493E+008  hours   (3.122E+007 days)
    Half-Life from Model Lake : 8.174E+009  hours   (3.406E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       6.67e-006       3.18         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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