ChemSpider 2D Image | 4-Nitro-2-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)phenol | C18H18F3N3O3

4-Nitro-2-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)phenol

  • Molecular FormulaC18H18F3N3O3
  • Average mass381.349 Da
  • Monoisotopic mass381.130035 Da
  • ChemSpider ID1151152

More details:

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

4-Nitro-2-({4-[3-(trifluormethyl)phenyl]-1-piperazinyl}methyl)phenol [German] [ACD/IUPAC Name]
4-Nitro-2-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)phenol [ACD/IUPAC Name]
4-Nitro-2-({4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}méthyl)phénol [French] [ACD/IUPAC Name]
4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
Phenol, 4-nitro-2-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]- [ACD/Index Name]

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

ZINC04980560 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 266.7±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 260.15
ACD/KOC (pH 5.5): 1589.17
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 76.60
ACD/KOC (pH 7.4): 467.95
Polar Surface Area: 73 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 274.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  30.3
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.67 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 :   7.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5542
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3784  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5826
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6024
 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):  6.51E-006 Pa (4.88E-008 mm Hg)
  Log Koa (Koawin est  ): 16.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.461 
       Octanol/air (Koa) model:  1.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8148 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.321E+005
      Log Koc:  5.366 

 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 = 2.643 (BCF = 439.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+011  hours   (6.654E+009 days)
    Half-Life from Model Lake : 1.742E+012  hours   (7.258E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       2.83e-007       3.26         1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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