ChemSpider 2D Image | (1Z)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-N-hydroxyethanimine | C17H25NO

(1Z)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-N-hydroxyethanimine

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID4493044

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-N-hydroxyethanimine
(1Z)-1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]-N-hydroxyethanimin [German] [ACD/IUPAC Name]
(1Z)-1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]-N-hydroxyethanimine [ACD/IUPAC Name]
(1Z)-1-[1,1-Diméthyl-6-(2-méthyl-2-propanyl)-2,3-dihydro-1H-indén-4-yl]-N-hydroxyéthanimine [French] [ACD/IUPAC Name]
Ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-, oxime, (1Z)- [ACD/Index Name]
(NZ)-N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylidene]hydroxylamine
1-(6-(tert-Butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone oxime
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone oxime
1-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-ethanone oxime
1-[6-(TERT-BUTYL)-1,1-DIMETHYL-2,3-DIHYDRO-1H-INDEN-4-YL]ETHAN-1-ONE OXIME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05020960 [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: 356.3±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 223.3±16.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4862.20
    ACD/KOC (pH 5.5): 15157.48
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4861.45
    ACD/KOC (pH 7.4): 15155.13
    Polar Surface Area: 33 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 32.1±7.0 dyne/cm
    Molar Volume: 256.8±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.04198
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -4.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3109
   Biowin2 (Non-Linear Model)     :   0.0281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1269  (months      )
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7425
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0460 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+005
      Log Koc:  5.231 

 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 = 4.438 (BCF = 2.742e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        614  hours   (25.58 days)
    Half-Life from Model Lake :       6833  hours   (284.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0754          9.15         1000       
   Water     1.74            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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