ChemSpider 2D Image | 4',8'-Dimethyl-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoline] | C15H21N


  • Molecular FormulaC15H21N
  • Average mass215.334 Da
  • Monoisotopic mass215.167404 Da
  • ChemSpider ID2946983

More details:

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

4',8'-Dimethyl-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoline] [ACD/IUPAC Name]
4',8'-Dimethyl-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoline] [German] [ACD/IUPAC Name]
4',8'-Diméthyl-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoline] [French] [ACD/IUPAC Name]
Spiro[cyclopentane-1,2'(1'H)-quinoline], 3',4'-dihydro-4',8'-dimethyl- [ACD/Index Name]
445265-15-6 [RN]

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

AM-760/13523038 [DBID]
EU-0048939 [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: 324.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 153.8±20.6 °C
    Index of Refraction: 1.567
    Molar Refractivity: 68.0±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 513.17
    ACD/KOC (pH 5.5): 2204.46
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1533.48
    ACD/KOC (pH 7.4): 6587.45
    Polar Surface Area: 12 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 208.1±5.0 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) =  4.81
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  319.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  103.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
        Subcooled liquid VP: 0.000698 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):  2.87
           log Kow used: 4.81 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.7172 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.42E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.185E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.81  (KowWin est)
      Log Kaw used:  -3.654  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.464
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3367
       Biowin2 (Non-Linear Model)     :   0.0741
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2265  (months      )
       Biowin4 (Primary Survey Model) :   3.1382  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1368
       Biowin6 (MITI Non-Linear Model):   0.0842
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1950
     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):  0.0931 Pa (0.000698 mm Hg)
      Log Koa (Koawin est  ): 8.464
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.22E-005 
           Octanol/air (Koa) model:  7.14E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00116 
           Mackay model           :  0.00257 
           Octanol/air (Koa) model:  0.00568 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  70.6474 E-12 cm3/molecule-sec
          Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.817 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00187 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6569
          Log Koc:  3.818 
     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 = 3.000 (BCF = 999.8)
           log Kow used: 4.81 (estimated)
     Volatilization from Water:
        Henry LC:  5.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        160  hours   (6.667 days)
        Half-Life from Model Lake :       1869  hours   (77.86 days)
     Removal In Wastewater Treatment:
        Total removal:              70.82  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    70.12  percent
        Total to Air:                0.08  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0858          3.63         1000       
       Water     10              1.44e+003    1000       
       Soil      69.8            2.88e+003    1000       
       Sediment  20.1            1.3e+004     0          
         Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site