ChemSpider 2D Image | Butenafine | C23H27N

Butenafine

  • Molecular FormulaC23H27N
  • Average mass317.467 Da
  • Monoisotopic mass317.214355 Da
  • ChemSpider ID2390

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1-(4-tert-Butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine
1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine
101828-21-1 [RN]
1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl- [ACD/Index Name]
6550
Butenafina [Spanish] [INN]
Butenafine [INN] [Wiki]
Butenafinum [Latin] [INN]
Mentax [Trade name]
N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-1-naphthalene methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91Y494NL0X [DBID]
AIDS008659 [DBID]
AIDS-008659 [DBID]
C08067 [DBID]
DivK1c_007016 [DBID]
KBio1_001960 [DBID]
KBio2_002033 [DBID]
KBio2_004601 [DBID]
KBio2_007169 [DBID]
KBioSS_002033 [DBID]
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  • Miscellaneous
    • Safety:

      D01AE23 Wikidata Q850729
    • Chemical Class:

      Trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-<ital>tert</ital>-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. ChEBI CHEBI:3238

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 187.7±17.0 °C
Index of Refraction: 1.598
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 148.41
ACD/KOC (pH 5.5): 277.31
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 7471.89
ACD/KOC (pH 7.4): 13961.15
Polar Surface Area: 3 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 307.5±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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):  0.2568
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -5.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2072
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   2.9483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2689
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9557
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  0.347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6242 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.134E+006
      Log Koc:  6.329 

 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 = 4.336 (BCF = 2.166e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+004  hours   (724.5 days)
    Half-Life from Model Lake : 1.898E+005  hours   (7910 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.017           1.78         1000       
   Water     1.87            1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 4.47e+003 hr




                    

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