ChemSpider 2D Image | 9-Ethyl-3-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-ylmethyl]-9H-carbazole | C29H35N3O3

9-Ethyl-3-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-ylmethyl]-9H-carbazole

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID1617821

More details:

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

9-Ethyl-3-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-ylmethyl]-9H-carbazole
9-Ethyl-3-{[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]methyl}-9H-carbazol [German] [ACD/IUPAC Name]
9-Ethyl-3-{[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]methyl}-9H-carbazole [ACD/IUPAC Name]
9-Éthyl-3-{[4-(2,3,4-triméthoxybenzyl)-1-pipérazinyl]méthyl}-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 9-ethyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]methyl]- [ACD/Index Name]
9-ETHYL-3-[[4-[(2,3,4-TRIMETHOXYPHENYL)METHYL]PIPERAZIN-1-YL]METHYL]CARBAZOLE
9-ethyl-3-{[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]methyl}-9H-carbazole

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

BAS 01840698 [DBID]
BIM-0036659.P001 [DBID]
CBMicro_036511 [DBID]
CDS1_004767 [DBID]
DivK1c_005807 [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: 609.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 138.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 50.21
ACD/KOC (pH 5.5): 217.75
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1105.00
ACD/KOC (pH 7.4): 4792.31
Polar Surface Area: 39 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 404.7±7.0 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.05601
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -14.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3020
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2138  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5318  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2732
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5003
 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):  2.4E-008 Pa (1.8E-010 mm Hg)
  Log Koa (Koawin est  ): 19.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  125 
       Octanol/air (Koa) model:  1.77E+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 = 403.4508 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.088 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    :  6.531E+006
      Log Koc:  6.815 

 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 = 3.063 (BCF = 1155)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.826E+013  hours   (2.011E+012 days)
    Half-Life from Model Lake : 5.265E+014  hours   (2.194E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       3.29e-007       0.636        1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

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