ChemSpider 2D Image | (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-amine | C20H31N

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-amine

  • Molecular FormulaC20H31N
  • Average mass285.467 Da
  • Monoisotopic mass285.245636 Da
  • ChemSpider ID392479
  • Double-bond stereo - Double-bond stereo


More details:






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

(2{e},4{e},6{e},8{e})-3,7-Dimethyl-9-(2,6,6-Trimethylcyclohexen-1-Yl)nona-2,4,6,8-Tetraen-1-Amine
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-amin [German] [ACD/IUPAC Name]
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-amine [ACD/IUPAC Name]
(2E,4E,6E,8E)-3,7-Diméthyl-9-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8-nonatétraén-1-amine [French] [ACD/IUPAC Name]
2,4,6,8-Nonatetraen-1-amine, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E)- [ACD/Index Name]
all-trans axerophthene
AZE
RET
Retinal [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
RNE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 422.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 190.9±12.3 °C
Index of Refraction: 1.550
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 31.31
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 248.16
ACD/KOC (pH 7.4): 587.50
Polar Surface Area: 26 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 306.2±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-006  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.04731
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -1.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.1600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4939
 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):  0.00533 Pa (4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000563 
       Octanol/air (Koa) model:  0.000766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.0577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 426.6787 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.049 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): 0.0315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.737E+005
      Log Koc:  5.437 

 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 = 3.962 (BCF = 9170)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000327 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.749  hours
    Half-Life from Model Lake :      193.5  hours   (8.062 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0044          0.278        1000       
   Water     1.96            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.05e+003 hr




                    

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