ChemSpider 2D Image | (1E,2E,4E,6E,8E)-3,7-Dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-imine | C32H39N

(1E,2E,4E,6E,8E)-3,7-Dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-imine

  • Molecular FormulaC32H39N
  • Average mass437.659 Da
  • Monoisotopic mass437.308258 Da
  • ChemSpider ID4947523

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E,4E,6E,8E)-3,7-Dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-imin [German] [ACD/IUPAC Name]
(1E,2E,4E,6E,8E)-3,7-Dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-imine [ACD/IUPAC Name]
(1E,2E,4E,6E,8E)-3,7-Diméthyl-N-[1-(1-naphtyl)éthyl]-9-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8-nonatétraén-1-imine [French] [ACD/IUPAC Name]
1-Naphthalenemethanamine, N-[(1E,2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ylidene]-α-methyl- [ACD/Index Name]
[(2E,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAEN-1-YLIDENE][1-(NAPHTHALEN-1-YL)ETHYL]AMINE
1-Naphthalenemethanamine, N-(3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenylidene)-α-methyl-, (S-(all-E))-
51038-73-4 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 589.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 303.9±26.2 °C
Index of Refraction: 1.533
Molar Refractivity: 144.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 10.68
ACD/LogD (pH 5.5): 9.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 842700.00
ACD/LogD (pH 7.4): 9.84
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5216659.00
Polar Surface Area: 12 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 32.6±7.0 dyne/cm
Molar Volume: 466.6±7.0 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) =  11.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-011  (Modified Grain method)
    Subcooled liquid VP: 5.03E-009 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):  2.432e-007
       log Kow used: 11.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.235e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.55  (KowWin est)
  Log Kaw used:  -1.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3553
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0198  (months      )
   Biowin4 (Primary Survey Model) :   3.0628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4264
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5775
 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):  6.71E-007 Pa (5.03E-009 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 452.2851 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.027 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.137497 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.056 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.065E+008
      Log Koc:  8.705 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.694  hours
    Half-Life from Model Lake :      204.8  hours   (8.534 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00273         0.271        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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