ChemSpider 2D Image | 2-({4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl}methyl)-4-methoxyphenol | C27H31N3O2

2-({4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl}methyl)-4-methoxyphenol

  • Molecular FormulaC27H31N3O2
  • Average mass429.554 Da
  • Monoisotopic mass429.241638 Da
  • ChemSpider ID2764807

More details:

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

2-({4-[(9-Ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl}methyl)-4-methoxyphenol [German] [ACD/IUPAC Name]
2-({4-[(9-Ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl}methyl)-4-methoxyphenol [ACD/IUPAC Name]
2-({4-[(9-Éthyl-9H-carbazol-3-yl)méthyl]-1-pipérazinyl}méthyl)-4-méthoxyphénol [French] [ACD/IUPAC Name]
2-({4-[(9-ethyl-9H-carbazol-3-yl)methyl]piperazin-1-yl}methyl)-4-methoxyphenol
2-({4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl}methyl)-4-methoxyphenol
Phenol, 2-[[4-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl]methyl]-4-methoxy- [ACD/Index Name]
1-PROPANETHIOL,3-(ETHOXYAMINO)-
2-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
2-[4-(9-Ethyl-9H-carbazol-3-ylmethyl)-piperazin-1-ylmethyl]-4-methoxy-phenol
424817-28-7 [RN]

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

BIM-0019718.P001 [DBID]
CBMicro_019547 [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: 620.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 328.8±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 128.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 64.73
    ACD/KOC (pH 5.5): 273.18
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1267.90
    ACD/KOC (pH 7.4): 5351.27
    Polar Surface Area: 41 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 358.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.3388
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -16.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1750
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4808  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4609
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7119
 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):  4.57E-009 Pa (3.43E-011 mm Hg)
  Log Koa (Koawin est  ): 21.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  656 
       Octanol/air (Koa) model:  7.29E+008 
   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 = 401.9316 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.160 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.557E+006
      Log Koc:  6.659 

 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 = 3.132 (BCF = 1355)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+015  hours   (6.433E+013 days)
    Half-Life from Model Lake : 1.684E+016  hours   (7.018E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       4.89e-008       0.639        1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

    Click to predict properties on the Chemicalize site


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