ChemSpider 2D Image | 3-[4-(3,4-Dimethoxy-benzyl)-piperazin-1-ylmethyl]-9-ethyl-9H-carbazole | C28H33N3O2

3-[4-(3,4-Dimethoxy-benzyl)-piperazin-1-ylmethyl]-9-ethyl-9H-carbazole

  • Molecular FormulaC28H33N3O2
  • Average mass443.581 Da
  • Monoisotopic mass443.257263 Da
  • ChemSpider ID1633800

More details:

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

3-[4-(3,4-Dimethoxy-benzyl)-piperazin-1-ylmethyl]-9-ethyl-9H-carbazole
3-{[4-(3,4-Dimethoxybenzyl)-1-piperazinyl]methyl}-9-ethyl-9H-carbazol [German] [ACD/IUPAC Name]
3-{[4-(3,4-Dimethoxybenzyl)-1-piperazinyl]methyl}-9-ethyl-9H-carbazole [ACD/IUPAC Name]
3-{[4-(3,4-Diméthoxybenzyl)-1-pipérazinyl]méthyl}-9-éthyl-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 3-[[4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]methyl]-9-ethyl- [ACD/Index Name]
3-[[4-[(3,4-DIMETHOXYPHENYL)METHYL]PIPERAZIN-1-YL]METHYL]-9-ETHYLCARBAZOLE

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

BAS 01234853 [DBID]
NCGC00098573-01 [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: 596.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 79.09
ACD/KOC (pH 5.5): 276.72
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2133.88
ACD/KOC (pH 7.4): 7466.25
Polar Surface Area: 30 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 383.1±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-012  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  0.06667
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1844
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4980  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3712
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6942
 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):  9.85E-008 Pa (7.39E-010 mm Hg)
  Log Koa (Koawin est  ): 18.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  1.41E+006 
   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 = 402.6212 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.127 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    :  2.003E+006
      Log Koc:  6.302 

 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 = 3.166 (BCF = 1465)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+012  hours   (1.149E+011 days)
    Half-Life from Model Lake : 3.009E+013  hours   (1.254E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       1.24e-006       0.638        1000       
   Water     2.87            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  14.6            3.89e+004    0          
     Persistence Time: 9.52e+003 hr

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