ChemSpider 2D Image | 4'-(2-Methyl-2-butanyl)-2,3,4,9-tetrahydrospiro[beta-carboline-1,1'-cyclohexane] | C21H30N2

4'-(2-Methyl-2-butanyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane]

  • Molecular FormulaC21H30N2
  • Average mass310.476 Da
  • Monoisotopic mass310.240906 Da
  • ChemSpider ID1803637

More details:






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

4'-(2-Methyl-2-butanyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane] [German] [ACD/IUPAC Name]
4'-(2-Methyl-2-butanyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane] [ACD/IUPAC Name]
4'-(2-Méthyl-2-butanyl)-2,3,4,9-tétrahydrospiro[β-carboline-1,1'-cyclohexane] [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,1'-[1H]pyrido[3,4-b]indole], 4-(1,1-dimethylpropyl)-2',3',4',9'-tetrahydro- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 237.0±25.9 °C
Index of Refraction: 1.598
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 24.03
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 11.92
ACD/KOC (pH 7.4): 28.26
Polar Surface Area: 28 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 287.2±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-007 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):  2.802
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -7.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4404
   Biowin2 (Non-Linear Model)     :   0.0407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0384  (months      )
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0959
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9319
 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):  0.000117 Pa (8.76E-007 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.7458 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.951 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.794E+006
      Log Koc:  6.254 

 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 = 3.437 (BCF = 2735)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+006  hours   (5.34E+004 days)
    Half-Life from Model Lake : 1.398E+007  hours   (5.825E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00438         0.898        1000       
   Water     5.07            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  33.7            1.3e+004     0          
     Persistence Time: 3.55e+003 hr




                    

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