Found 157 results

Search term: MF = 'C_{19}H_{25}FN_{2}'
ChemSpider 2D Image | 1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-fluorobenzyl)piperazine | C19H25FN2

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-fluorobenzyl)piperazine

  • Molecular FormulaC19H25FN2
  • Average mass300.414 Da
  • Monoisotopic mass300.200165 Da
  • ChemSpider ID2154671

More details:

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

1-({bicyclo[2.2.1]hept-5-en-2-yl}methyl)-4-[(3-fluorophenyl)methyl]piperazine
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-fluorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-fluorobenzyl)piperazine [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-én-2-ylméthyl)-4-(3-fluorobenzyl)pipérazine [French] [ACD/IUPAC Name]
1-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-4-[(3-fluorophenyl)methyl]piperazine
1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-(3-fluoro-benzyl)-piperazine
Piperazine, 1-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-[(3-fluorophenyl)methyl]- [ACD/Index Name]
1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-[(3-fluorophenyl)methyl]piperazine
1-(6-BICYCLO[2.2.1]HEPT-2-ENYLMETHYL)-4-[(3-FLUOROPHENYL)METHYL]PIPERAZINE
472984-36-4 [RN]

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

BAS 03050786 [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: 393.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±23.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 11.66
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 49.07
    ACD/KOC (pH 7.4): 458.37
    Polar Surface Area: 6 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 263.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-006  (Modified Grain method)
    Subcooled liquid VP: 3.63E-005 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):  50.92
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4255
 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):  0.00484 Pa (3.63E-005 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0219 
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.7733 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.307 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.972E+005
      Log Koc:  5.599 

 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 = 2.355 (BCF = 226.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.184E+005  hours   (3.41E+004 days)
    Half-Life from Model Lake : 8.928E+006  hours   (3.72E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00159         0.571        1000       
   Water     4.74            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  1.88            3.89e+004    0          
     Persistence Time: 6.67e+003 hr

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