ChemSpider 2D Image | N-[(5-Methyl-2-furyl)methyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2,3,4-tetrahydro-1-naphthalenamine | C26H29NO

N-[(5-Methyl-2-furyl)methyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2,3,4-tetrahydro-1-naphthalenamine

  • Molecular FormulaC26H29NO
  • Average mass371.515 Da
  • Monoisotopic mass371.224915 Da
  • ChemSpider ID2798042

More details:

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

2-Furanmethanamine, 5-methyl-N,N-bis(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
N-[(5-Méthyl-2-furyl)méthyl]-N-(1,2,3,4-tétrahydro-1-naphtalényl)-1,2,3,4-tétrahydro-1-naphtalénamine [French] [ACD/IUPAC Name]
N-[(5-Methyl-2-furyl)methyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2,3,4-tetrahydro-1-naphthalenamine [ACD/IUPAC Name]
N-[(5-Methyl-2-furyl)methyl]-N-(1,2,3,4-tetrahydro-1-naphthalinyl)-1,2,3,4-tetrahydro-1-naphthalinamin [German] [ACD/IUPAC Name]
N-[(5-Methyl-2-furyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
(5-Methyl-furan-2-ylmethyl)-bis-(1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
757949-16-9 [RN]
N-[(5-methylfuran-2-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 511.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 6208.54
    ACD/KOC (pH 5.5): 9412.62
    ACD/LogD (pH 7.4): 6.56
    ACD/BCF (pH 7.4): 55206.06
    ACD/KOC (pH 7.4): 83696.55
    Polar Surface Area: 16 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 323.7±5.0 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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-007 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):  0.01089
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5294
   Biowin2 (Non-Linear Model)     :   0.0596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8988  (months      )
   Biowin4 (Primary Survey Model) :   2.8181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4620
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2296
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  22.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.6278 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.775 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.843E+007
      Log Koc:  7.585 

 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 = 3.760 (BCF = 5758)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.234E+004  hours   (3014 days)
    Half-Life from Model Lake : 7.894E+005  hours   (3.289E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.009           0.959        1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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