ChemSpider 2D Image | Naftifine | C21H21N

Naftifine

  • Molecular FormulaC21H21N
  • Average mass287.398 Da
  • Monoisotopic mass287.167389 Da
  • ChemSpider ID43344
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-N-Methyl-N-(1-naphthylmethyl)-3-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-N-Methyl-N-(1-naphthylmethyl)-3-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-N-Methyl-N-(1-naphthylmethyl)-3-phenylprop-2-en-1-amine
(2E)-N-Méthyl-N-(1-naphtylméthyl)-3-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
(2E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine
(E)-N-Methyl-N-(3-phenyl-2-propenyl)-1-naphthalenemethanamine
1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
4588
4FB1TON47A
65472-88-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS008661 [DBID]
AIDS-008661 [DBID]
C08071 [DBID]
Prestwick0_001063 [DBID]
Prestwick1_001063 [DBID]
SPBio_002963 [DBID]
  • Miscellaneous
    • Safety:

      D01AE22 Wikidata Q413586
    • Chemical Class:

      A tertiary amine in which the nitrogen is substituted by methyl, <locant>alpha</locant>-naphthylmethyl, and (1<stereo>E</stereo>)-cinnamyl groups. It is used (usually as its hydrochloride salt) for th e treatment of fungal skin infections. ChEBI CHEBI:7451

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 194.4±19.8 °C
Index of Refraction: 1.655
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 19.17
ACD/KOC (pH 5.5): 60.19
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 978.48
ACD/KOC (pH 7.4): 3072.91
Polar Surface Area: 3 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 265.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  3.637
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -6.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5335
   Biowin2 (Non-Linear Model)     :   0.1830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1226
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3737
 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):  0.000493 Pa (3.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00608 
       Octanol/air (Koa) model:  0.0893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.5431 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 204.1431 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.629 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+006
      Log Koc:  6.007 

 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 = 3.456 (BCF = 2858)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.873E+004  hours   (2447 days)
    Half-Life from Model Lake : 6.409E+005  hours   (2.67E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0211          0.986        1000       
   Water     7.69            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  40.5            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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