ChemSpider 2D Image | lidoflazine | C30H35F2N3O

lidoflazine

  • Molecular FormulaC30H35F2N3O
  • Average mass491.615 Da
  • Monoisotopic mass491.274811 Da
  • ChemSpider ID3789

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

1-[4,4-Di(4-fluorophenyl)butyl]-4-[(2,6-dimethylanilinocarbonyl)methyl]piperazine
1925
1-Piperazineacetamide, 4-(4,4-bis(4-fluorophenyl)butyl)-N-(2,6-dimethylphenyl)-
1-Piperazineacetamide, 4-[4,4-bis(4-fluorophenyl)butyl]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-{4-[4,4-Bis(4-fluorophenyl)butyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{4-[4,4-Bis(4-fluorophényl)butyl]-1-pipérazinyl}-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)acetamide
2-{4-[4,4-Bis(4-fluorphenyl)butyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
222-312-8 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0904339 [DBID]
NCGC00016627-01 [DBID]
Prestwick_700 [DBID]
Prestwick0_000381 [DBID]
Prestwick1_000381 [DBID]
R 7904 [DBID]
SPBio_002482 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 632.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.4±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 151.56
ACD/KOC (pH 5.5): 379.10
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 5516.84
ACD/KOC (pH 7.4): 13798.97
Polar Surface Area: 36 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 423.2±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) =  4.96
    Log Kow (Exper. database match) =  5.60
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    MP  (exp database):  159-161 deg C
    Subcooled liquid VP: 3.25E-011 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):  0.01337
       log Kow used: 5.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11771 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.677E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (exp database)
  Log Kaw used:  -13.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1428
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5892  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3186
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1322
 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):  4.33E-009 Pa (3.25E-011 mm Hg)
  Log Koa (Koawin est  ): 19.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  692 
       Octanol/air (Koa) model:  5.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9560 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.418E+007
      Log Koc:  7.534 

 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 = 3.612 (BCF = 4093)
       log Kow used: 5.60 (expkow database)

 Volatilization from Water:
    Henry LC:  4.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+012  hours   (1.207E+011 days)
    Half-Life from Model Lake : 3.161E+013  hours   (1.317E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       1.44e-006       1.16         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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