ChemSpider 2D Image | 6-Chloro-1'-isobutyl-2,3,4,9-tetrahydrospiro[beta-carboline-1,3'-indol]-2'(1'H)-one | C22H22ClN3O

6-Chloro-1'-isobutyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one

  • Molecular FormulaC22H22ClN3O
  • Average mass379.883 Da
  • Monoisotopic mass379.145142 Da
  • ChemSpider ID12216372

More details:

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

6-Chlor-1'-isobutyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
6-Chloro-1'-isobutyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
6-Chloro-1'-isobutyl-2,3,4,9-tétrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one, 6'-chloro-2',3',4',9'-tetrahydro-1-(2-methylpropyl)- [ACD/Index Name]
6-chloro-1'-(2-methylpropyl)-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one
6-chloro-1'-(2-methylpropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
6'-chloro-1-isobutyl-2',3',4',9'-tetrahydrospiro[indoline-3,1'-pyrido[3,4-b]indol]-2-one
920458-56-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 626.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.9±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 42.05
    ACD/KOC (pH 5.5): 229.47
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 568.30
    ACD/KOC (pH 7.4): 3101.60
    Polar Surface Area: 48 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 65.8±5.0 dyne/cm
    Molar Volume: 278.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  1.425
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6190
   Biowin2 (Non-Linear Model)     :   0.1485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8363  (months      )
   Biowin4 (Primary Survey Model) :   3.1610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4998
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  2.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.5792 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.143 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.849E+005
      Log Koc:  5.585 

 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 = 2.416 (BCF = 260.7)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.877E+011  hours   (2.032E+010 days)
    Half-Life from Model Lake :  5.32E+012  hours   (2.217E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.05e-005       0.871        1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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