ChemSpider 2D Image | [4-(2-Methoxy-phenyl)-piperazin-1-yl]-(2-trifluoromethyl-benzylidene)-amine | C19H20F3N3O

[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(2-trifluoromethyl-benzylidene)-amine

  • Molecular FormulaC19H20F3N3O
  • Average mass363.377 Da
  • Monoisotopic mass363.155853 Da
  • ChemSpider ID4501560

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-N-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-[2-(trifluormethyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(Z)-N-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-[2-(trifluoromethyl)phenyl]methanimine [ACD/IUPAC Name]
(Z)-N-[4-(2-Méthoxyphényl)-1-pipérazinyl]-1-[2-(trifluorométhyl)phényl]méthanimine [French] [ACD/IUPAC Name]
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(2-trifluoromethyl-benzylidene)-amine
1-Piperazinamine, 4-(2-methoxyphenyl)-N-[(1Z)-[2-(trifluoromethyl)phenyl]methylene]- [ACD/Index Name]
(1Z)-N-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-1-[2-(TRIFLUOROMETHYL)PHENYL]METHANIMINE
(Z)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
307347-93-9 [RN]
4-(2-methoxyphenyl)-N-[2-(trifluoromethyl)benzylidene]-1-piperazinamine

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

BAS 01177594 [DBID]
BIM-0036164.P001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 20.68
ACD/KOC (pH 5.5): 108.34
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 509.50
ACD/KOC (pH 7.4): 2669.37
Polar Surface Area: 28 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 298.8±7.0 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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 5.26E-006 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):  0.9408
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0192
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5703  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0711
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3507
 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):  0.000701 Pa (5.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2065 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.217E+005
      Log Koc:  5.346 

 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 = 2.670 (BCF = 467.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.858E+005  hours   (3.691E+004 days)
    Half-Life from Model Lake : 9.663E+006  hours   (4.026E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00207         1.48         1000       
   Water     4.01            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.56            3.89e+004    0          
     Persistence Time: 7.6e+003 hr

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