ChemSpider 2D Image | 6-Methoxy-4'-(2-methyl-2-propanyl)-2,3,4,9-tetrahydrospiro[beta-carboline-1,1'-cyclohexane] | C21H30N2O

6-Methoxy-4'-(2-methyl-2-propanyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane]

  • Molecular FormulaC21H30N2O
  • Average mass326.476 Da
  • Monoisotopic mass326.235809 Da
  • ChemSpider ID1176831

More details:

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

6-Methoxy-4'-(2-methyl-2-propanyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane] [ACD/IUPAC Name]
6-Methoxy-4'-(2-methyl-2-propanyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane] [German] [ACD/IUPAC Name]
6-Méthoxy-4'-(2-méthyl-2-propanyl)-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-dimethylethyl)-2',3',4',9'-tetrahydro-6'-methoxy- [ACD/Index Name]
14-(tert-butyl)-6-methoxyspiro[1,2,3,4-tetrahydrobeta-carboline-1,4'-cyclohexane]
4'-tert-butyl-6-methoxy-2,3,4,9-tetrahydrospiro[β-carboline-1,1'-cyclohexane]
4'-tert-butyl-6-methoxy-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
MFCD06616907

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

ZERO/005352 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±27.3 °C
Index of Refraction: 1.597
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 13.84
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 7.74
ACD/KOC (pH 7.4): 22.91
Polar Surface Area: 37 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 292.8±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  5.048
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -8.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5647
   Biowin2 (Non-Linear Model)     :   0.2426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9449  (months      )
   Biowin4 (Primary Survey Model) :   3.1217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1863
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7641
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.4266 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.981 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289E+005
      Log Koc:  5.110 

 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 = 3.121 (BCF = 1321)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.947E+007  hours   (1.228E+006 days)
    Half-Life from Model Lake : 3.215E+008  hours   (1.339E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.000491        0.899        1000       
   Water     6.38            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.8            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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