Found 774 results

Search term: MF = 'C_{22}H_{29}FN_{2}O_{2}'
ChemSpider 2D Image | 1-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(mesityloxy)-2-propanol | C22H29FN2O2

1-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(mesityloxy)-2-propanol

  • Molecular FormulaC22H29FN2O2
  • Average mass372.476 Da
  • Monoisotopic mass372.221313 Da
  • ChemSpider ID2051083

More details:

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

1-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(mesityloxy)-2-propanol [ACD/IUPAC Name]
1-[4-(2-Fluorophényl)-1-pipérazinyl]-3-(mésityloxy)-2-propanol [French] [ACD/IUPAC Name]
1-[4-(2-Fluorphenyl)-1-piperazinyl]-3-(mesityloxy)-2-propanol [German] [ACD/IUPAC Name]
1-Piperazineethanol, 4-(2-fluorophenyl)-α-[(2,4,6-trimethylphenoxy)methyl]- [ACD/Index Name]
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
1-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-3-(2,4,6-trimethyl-phenoxy)-propan-2-ol
439130-97-9 [RN]
AC1MCIQ1
AGN-PC-0JZODV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128643 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 276.3±30.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 159.58
    ACD/KOC (pH 5.5): 635.89
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1779.95
    ACD/KOC (pH 7.4): 7092.67
    Polar Surface Area: 36 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 326.2±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-009 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):  10.13
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1956
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1088
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2847
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.7242 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8730
      Log Koc:  3.941 

 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 = 1.948 (BCF = 88.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+011  hours   (4.319E+009 days)
    Half-Life from Model Lake : 1.131E+012  hours   (4.712E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       9.15e-006       1.18         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

    Click to predict properties on the Chemicalize site


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