ChemSpider 2D Image | 4-(1-Cyclohexen-1-yl)-1,2,3,4,5,6,7,8-octahydroacridine | C19H25N

4-(1-Cyclohexen-1-yl)-1,2,3,4,5,6,7,8-octahydroacridine

  • Molecular FormulaC19H25N
  • Average mass267.409 Da
  • Monoisotopic mass267.198700 Da
  • ChemSpider ID4149222

More details:

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

4-(1-Cyclohexen-1-yl)-1,2,3,4,5,6,7,8-octahydroacridin [German] [ACD/IUPAC Name]
4-(1-Cyclohexen-1-yl)-1,2,3,4,5,6,7,8-octahydroacridine [ACD/IUPAC Name]
4-(1-Cyclohexén-1-yl)-1,2,3,4,5,6,7,8-octahydroacridine [French] [ACD/IUPAC Name]
4-(Cyclohex-1-en-1-yl)-1,2,3,4,5,6,7,8-octahydroacridine
Acridine, 4-(1-cyclohexen-1-yl)-1,2,3,4,5,6,7,8-octahydro- [ACD/Index Name]
382650-33-1 [RN]
4-(cyclohexen-1-yl)-1,2,3,4,5,6,7,8-octahydroacridine
4-CYCLOHEXEN-1-YL-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 199.4±12.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 242.85
    ACD/KOC (pH 5.5): 513.99
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 8322.31
    ACD/KOC (pH 7.4): 17614.59
    Polar Surface Area: 13 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 247.7±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) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  0.0004528
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018597 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  0.247  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6202
   Biowin2 (Non-Linear Model)     :   0.3125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5917
 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):  0.00605 Pa (4.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000496 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.00916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.7378 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.895E+005
      Log Koc:  5.462 

 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 = 2.175 (BCF = 149.7)
       log Kow used: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.0432 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.691  hours
    Half-Life from Model Lake :      155.6  hours   (6.482 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00556         0.359        1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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