ChemSpider 2D Image | (2E,5Z)-N-Hydroxy-6-methyl-8-(5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-5-octen-2-imine | C23H39NO

(2E,5Z)-N-Hydroxy-6-methyl-8-(5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-5-octen-2-imine

  • Molecular FormulaC23H39NO
  • Average mass345.562 Da
  • Monoisotopic mass345.303162 Da
  • ChemSpider ID17460662
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,5Z)-N-Hydroxy-6-methyl-8-(5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl)-5-octen-2-imin [German] [ACD/IUPAC Name]
(2E,5Z)-N-Hydroxy-6-méthyl-8-(5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl)-5-octén-2-imine [French] [ACD/IUPAC Name]
(2E,5Z)-N-Hydroxy-6-methyl-8-(5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-5-octen-2-imine [ACD/IUPAC Name]
5-Octen-2-one, 8-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-6-methyl-, oxime, (2E,5Z)- [ACD/Index Name]
(NE)-N-[(Z)-8-(5,5,8A-TRIMETHYL-2-METHYLIDENE-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL)-6-METHYLOCT-5-EN-2-YLIDENE]HYDROXYLAMINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 293.7±12.1 °C
Index of Refraction: 1.520
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 701736.00
ACD/LogD (pH 7.4): 8.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 701727.56
Polar Surface Area: 33 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 353.2±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) =  9.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-008 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):  5.009e-005
       log Kow used: 9.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7315e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.51  (KowWin est)
  Log Kaw used:  -1.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2152
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0113  (months      )
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8680
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 11.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  0.0485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.5750 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.019E+006
      Log Koc:  6.846 

 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 = 1.375 (BCF = 23.74)
       log Kow used: 9.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.0004 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.618  hours
    Half-Life from Model Lake :      206.3  hours   (8.594 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00449         0.45         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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