ChemSpider 2D Image | 1'-Benzyl-2-[2-(1-piperidinyl)ethyl]-2,3,4,9-tetrahydrospiro[beta-carboline-1,4'-piperidine] | C29H38N4

1'-Benzyl-2-[2-(1-piperidinyl)ethyl]-2,3,4,9-tetrahydrospiro[β-carboline-1,4'-piperidine]

  • Molecular FormulaC29H38N4
  • Average mass442.639 Da
  • Monoisotopic mass442.309662 Da
  • ChemSpider ID2334868

More details:

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

1'-Benzyl-2-[2-(1-piperidinyl)ethyl]-2,3,4,9-tetrahydrospiro[β-carboline-1,4'-piperidine] [ACD/IUPAC Name]
1'-Benzyl-2-[2-(1-piperidinyl)ethyl]-2,3,4,9-tetrahydrospiro[β-carboline-1,4'-piperidine] [German] [ACD/IUPAC Name]
1'-Benzyl-2-[2-(1-pipéridinyl)éthyl]-2,3,4,9-tétrahydrospiro[β-carboline-1,4'-piperidine] [French] [ACD/IUPAC Name]
Spiro(piperidine-4,1'-(1H)pyrido(3,4-b)indole), 2',3',4',9'-tetrahydro-1-(phenylmethyl)-2'-(2-(1-piperidinyl)ethyl)-
Spiro[piperidine-4,1'-[1H]pyrido[3,4-b]indole], 2',3',4',9'-tetrahydro-1-(phenylmethyl)-2'-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
130889-46-2 [RN]
1-BENZYL-2'-[2-(PIPERIDIN-1-YL)ETHYL]-2',3',4',9'-TETRAHYDROSPIRO[PIPERIDINE-4,1'-PYRIDO[3,4-B]INDOLE]
1-BENZYL-2'-[2-(PIPERIDIN-1-YL)ETHYL]-4',9'-DIHYDRO-3'H-SPIRO[PIPERIDINE-4,1'-PYRIDO[3,4-B]INDOLE]
SPIRO(PIPERIDINE-4,1'-1H-PYRIDO[3,4-B]INDOLE),2',3',4',9'-TETRAHYDRO-1-BENZYL-2'-(2-(PIPERIDIN-1-YL)ETHYL)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 6.26
Polar Surface Area: 26 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 369.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  3.573
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -15.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0801
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1916  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1280  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5330
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6407
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 19.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  1.81E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 494.5335 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.572 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.518E+008
      Log Koc:  8.181 

 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 = 2.613 (BCF = 410.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+014  hours   (7.765E+012 days)
    Half-Life from Model Lake : 2.033E+015  hours   (8.471E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       7.06e-008       0.519        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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