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Search term: FHOXHLNJQGNWRP-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-{[4-(3-Chlorobenzyl)-1-piperazinyl]methyl}-4-methoxyphenol | C19H23ClN2O2

2-{[4-(3-Chlorobenzyl)-1-piperazinyl]methyl}-4-methoxyphenol

  • Molecular FormulaC19H23ClN2O2
  • Average mass346.851 Da
  • Monoisotopic mass346.144806 Da
  • ChemSpider ID2160386

More details:






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

2-{[4-(3-Chlorbenzyl)-1-piperazinyl]methyl}-4-methoxyphenol [German] [ACD/IUPAC Name]
2-{[4-(3-Chlorobenzyl)-1-piperazinyl]methyl}-4-methoxyphenol [ACD/IUPAC Name]
2-{[4-(3-Chlorobenzyl)-1-pipérazinyl]méthyl}-4-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2-[[4-[(3-chlorophenyl)methyl]-1-piperazinyl]methyl]-4-methoxy- [ACD/Index Name]
2-({4-[(3-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}METHYL)-4-METHOXYPHENOL
2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
2-[4-(3-Chloro-benzyl)-piperazin-1-ylmethyl]-4-methoxy-phenol
2-{[4-(3-chlorobenzyl)piperazin-1-yl]methyl}-4-methoxyphenol
424816-67-1 [RN]
6108-09-4 [RN]

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

BIM-0004080.P001 [DBID]
CBMicro_004151 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 484.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 246.5±27.3 °C
Index of Refraction: 1.613
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 8.05
ACD/KOC (pH 5.5): 75.76
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 86.86
ACD/KOC (pH 7.4): 817.75
Polar Surface Area: 36 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 279.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 6.72E-008 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):  392.9
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2072.6 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 :   3.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2372
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7147  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7228  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1984
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6995
 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):  8.96E-006 Pa (6.72E-008 mm Hg)
  Log Koa (Koawin est  ): 17.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  3.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.2722 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.641E+005
      Log Koc:  5.422 

 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 = 1.829 (BCF = 67.43)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.462E+012  hours   (1.442E+011 days)
    Half-Life from Model Lake : 3.776E+013  hours   (1.573E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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-008       1.1          1000       
   Water     5.46            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.323           3.89e+004    0          
     Persistence Time: 7.19e+003 hr




                    

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