ChemSpider 2D Image | (1E)-1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-N-hydroxyethanimine | C18H27NO

(1E)-1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-N-hydroxyethanimine

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID4493023

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(3-Éthyl-5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)-N-hydroxyéthanimine [French] [ACD/IUPAC Name]
(1E)-1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-N-hydroxyethanimine [ACD/IUPAC Name]
(1E)-1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)-N-hydroxyethanimin [German] [ACD/IUPAC Name]
Ethanone, 1-(3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-, oxime, (1E)- [ACD/Index Name]
(1E)-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-hydroxyethanimine
(NE)-N-[1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]hydroxylamine
1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanone oxime
1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone oxime
351498-00-5 [RN]
ICOGZWMALCHTHF-XDHOZWIPSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12245815 [DBID]
BAS 00854078 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 380.3±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 241.7±16.9 °C
    Index of Refraction: 1.530
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14115.70
    ACD/KOC (pH 5.5): 32504.60
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 14114.98
    ACD/KOC (pH 7.4): 32502.92
    Polar Surface Area: 33 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 32.2±7.0 dyne/cm
    Molar Volume: 272.9±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  0.01776
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -2.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2495
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1707  (months      )
   Biowin4 (Primary Survey Model) :   3.1464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1377
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 9.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.000828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.0621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.0888 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.304 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.05E+005
      Log Koc:  5.312 

 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 = 4.786 (BCF = 6.114e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.44  hours
    Half-Life from Model Lake :      296.2  hours   (12.34 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00835         0.795        1000       
   Water     1.56            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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