Found 156 results

Search term: MF = 'C_{29}H_{33}N_{5}'
ChemSpider 2D Image | 2-[3-(4-Phenyl-1-piperazinyl)propyl]-1-(3-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline | C29H33N5

2-[3-(4-Phenyl-1-piperazinyl)propyl]-1-(3-pyridinyl)-2,3,4,9-tetrahydro-1H-β-carboline

  • Molecular FormulaC29H33N5
  • Average mass451.606 Da
  • Monoisotopic mass451.273590 Da
  • ChemSpider ID324552

More details:

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

1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-2-(3-(4-phenyl-1-piperazinyl)propyl)-1-(3-pyridinyl)-
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-2-[3-(4-phenyl-1-piperazinyl)propyl]-1-(3-pyridinyl)- [ACD/Index Name]
2-(3-(4-Phenyl-1-piperazinyl)propyl)-1-(3-pyridinyl)-2,3,4,9-tetrahydro-1H-β-carboline
2-[3-(4-Phenyl-1-piperazinyl)propyl]-1-(3-pyridinyl)-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
2-[3-(4-Phenyl-1-piperazinyl)propyl]-1-(3-pyridinyl)-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
2-[3-(4-Phényl-1-pipérazinyl)propyl]-1-(3-pyridinyl)-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
119464-26-5 [RN]
1H-PYRIDO[3,4-B]INDOLE,2,3,4,9-TETRAHYDRO-2-[3-(4-PHENYL-1-PIPERAZINYL)PROPYL]-1-(3-PYRIDINYL)-
1-PHENYL-4-{3-[1-(PYRIDIN-3-YL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOL-2-YL]PROPYL}PIPERAZINE
1-PHENYL-4-{3-[1-(PYRIDIN-3-YL)-1H,3H,4H,9H-PYRIDO[3,4-B]INDOL-2-YL]PROPYL}PIPERAZINE

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

AIDS134730 [DBID]
AIDS-134730 [DBID]
NCI60_011118 [DBID]
NSC633412 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.3±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.79
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 220.27
ACD/KOC (pH 7.4): 1103.48
Polar Surface Area: 38 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 380.0±3.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.73E-011 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):  71.09
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.373E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -18.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0550
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2498  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6312
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3806
 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):  4.97E-009 Pa (3.73E-011 mm Hg)
  Log Koa (Koawin est  ): 22.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  603 
       Octanol/air (Koa) model:  7.05E+009 
   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 = 574.8246 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.397 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    :  6.611E+007
      Log Koc:  7.820 

 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 = 2.563 (BCF = 365.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.407E+016  hours   (3.503E+015 days)
    Half-Life from Model Lake : 9.171E+017  hours   (3.821E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       1.06e-009       0.447        1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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