ChemSpider 2D Image | 1-(2,4-Difluorophenyl)piperidine | C11H13F2N

1-(2,4-Difluorophenyl)piperidine

  • Molecular FormulaC11H13F2N
  • Average mass197.224 Da
  • Monoisotopic mass197.101608 Da
  • ChemSpider ID11509761

More details:

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

1-(2,4-Difluorophenyl)piperidine [ACD/IUPAC Name]
1-(2,4-Difluorophényl)pipéridine [French] [ACD/IUPAC Name]
1-(2,4-Difluorphenyl)piperidin [German] [ACD/IUPAC Name]
1345471-75-1 [RN]
Piperidine, 1-(2,4-difluorophenyl)- [ACD/Index Name]
[1345471-75-1] [RN]
2,4-Difluoro-1-piperidinobenzene
HC-3573
MFCD20441851

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 264.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 113.7±24.6 °C
    Index of Refraction: 1.512
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 204.16
    ACD/KOC (pH 5.5): 1555.71
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.37
    ACD/KOC (pH 7.4): 1595.41
    Polar Surface Area: 3 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 170.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0346  (Modified Grain method)
    Subcooled liquid VP: 0.0498 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):  19.81
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  665.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -2.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1716
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6946  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1251
 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):  6.64 Pa (0.0498 mm Hg)
  Log Koa (Koawin est  ): 6.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-007 
       Octanol/air (Koa) model:  4.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  3.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3043 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 2.328 (BCF = 212.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.285  hours
    Half-Life from Model Lake :      208.1  hours   (8.673 days)

 Removal In Wastewater Treatment:
    Total removal:              30.55  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    26.08  percent
    Total to Air:                4.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           6.07         1000       
   Water     4.39            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.56            3.89e+004    0          
     Persistence Time: 3.96e+003 hr

    Click to predict properties on the Chemicalize site


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