ChemSpider 2D Image | 4-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-2-methoxy-6-nitrophenol | C18H20FN3O4

4-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-2-methoxy-6-nitrophenol

  • Molecular FormulaC18H20FN3O4
  • Average mass361.367 Da
  • Monoisotopic mass361.143799 Da
  • ChemSpider ID1041650

More details:

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

4-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-2-methoxy-6-nitrophenol [ACD/IUPAC Name]
4-{[4-(2-Fluorophényl)-1-pipérazinyl]méthyl}-2-méthoxy-6-nitrophénol [French] [ACD/IUPAC Name]
4-{[4-(2-Fluorphenyl)-1-piperazinyl]methyl}-2-methoxy-6-nitrophenol [German] [ACD/IUPAC Name]
Phenol, 4-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]-2-methoxy-6-nitro- [ACD/Index Name]
4-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-2-nitro-6-methoxyphenol
4-{[4-(2-FLUOROPHENYL)PIPERAZIN-1-YL]METHYL}-2-METHOXY-6-NITROPHENOL

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

AG-690/11764052 [DBID]
ZINC03879783 [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: 497.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.4±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 29.36
ACD/KOC (pH 5.5): 270.85
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 27.45
ACD/KOC (pH 7.4): 253.27
Polar Surface Area: 82 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 269.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  66.74
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.04 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 :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3704
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4085
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 14.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  83.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.0737 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.908E+004
      Log Koc:  4.592 

 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 = 1.921 (BCF = 83.34)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.183E+009  hours   (2.576E+008 days)
    Half-Life from Model Lake : 6.745E+010  hours   (2.811E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       2.43e-005       1.5          1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.418           3.89e+004    0          
     Persistence Time: 7.41e+003 hr

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