ChemSpider 2D Image | Lomerizine | C27H30F2N2O3

Lomerizine

  • Molecular FormulaC27H30F2N2O3
  • Average mass468.535 Da
  • Monoisotopic mass468.222443 Da
  • ChemSpider ID3812

More details:

Featured data source
The Merck Index Online

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

1-(2,3,4-trimethoxybenzyl)-4-[bis(4-fluorophenyl)methyl]piperazine
1-[Bis(4-fluorophenyl)methyl]-4-(2,3,4-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-[Bis(4-fluorophényl)méthyl]-4-(2,3,4-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
1-[Bis(4-fluorphenyl)methyl]-4-(2,3,4-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-[Bis(p-fluorophenyl)methyl]-4-(2,3,4-trimethoxybenzyl)piperazine
101477-55-8 [RN]
Lomerizine [INN] [Wiki]
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
[101477-55-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7004 [DBID]
DEE37CY4VO [DBID]
CHEMBL29188 [DBID]
KB 2796 [DBID]
NCGC00164543-01 [DBID]
Oprea1_445487 [DBID]
UNII:DEE37CY4VO [DBID]
UNII-DEE37CY4VO [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.7±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 128.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 49.12
    ACD/KOC (pH 5.5): 320.77
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 333.79
    ACD/KOC (pH 7.4): 2179.63
    Polar Surface Area: 34 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 389.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-011  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  1.406
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -13.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1103
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6659  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1341
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4269
 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):  1.23E-006 Pa (9.21E-009 mm Hg)
  Log Koa (Koawin est  ): 17.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  1.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.9531 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.064 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.414E+007
      Log Koc:  7.383 

 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 = 2.831 (BCF = 676.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.072E+011  hours   (3.363E+010 days)
    Half-Life from Model Lake : 8.806E+012  hours   (3.669E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       3.48e-007       0.636        1000       
   Water     3.48            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

    Click to predict properties on the Chemicalize site


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