ChemSpider 2D Image | N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-hepten-4-yn-1-amine | C21H25N

N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-hepten-4-yn-1-amine

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID5209

More details:

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

1-Naphthalenemethanamine, N-(6,6-dimethyl-2-hepten-4-yn-1-yl)-N-methyl- [ACD/Index Name]
N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-hepten-4-in-1-amin [German] [ACD/IUPAC Name]
N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-hepten-4-yn-1-amine [ACD/IUPAC Name]
N,6,6-Triméthyl-N-(1-naphtylméthyl)-2-heptén-4-yn-1-amine [French] [ACD/IUPAC Name]
(6,6-dimethylhept-2-en-4-yn-1-yl)(methyl)(naphthalen-1-ylmethyl)amine
Terbinafine [BAN] [INN] [USAN] [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 417.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 183.7±22.3 °C
Index of Refraction: 1.586
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 357.73
ACD/KOC (pH 5.5): 729.07
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 12133.73
ACD/KOC (pH 7.4): 24729.30
Polar Surface Area: 3 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 289.1±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  1.532
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -5.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2196
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0882  (months      )
   Biowin4 (Primary Survey Model) :   2.9858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1068
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6877
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.0818 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 244.9618 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.546 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.458E+005
      Log Koc:  5.810 

 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 = 3.773 (BCF = 5936)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5405  hours   (225.2 days)
    Half-Life from Model Lake :  5.91E+004  hours   (2463 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0142          1.07         1000       
   Water     3.74            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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