ChemSpider 2D Image | 7-Methoxy-1-[(4-phenyl-1-piperazinyl)methyl]-2-naphthol | C22H24N2O2

7-Methoxy-1-[(4-phenyl-1-piperazinyl)methyl]-2-naphthol

  • Molecular FormulaC22H24N2O2
  • Average mass348.438 Da
  • Monoisotopic mass348.183777 Da
  • ChemSpider ID1978608

More details:






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

2-Naphthalenol, 7-methoxy-1-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
7-Methoxy-1-[(4-phenyl-1-piperazinyl)methyl]-2-naphthol [German] [ACD/IUPAC Name]
7-Methoxy-1-[(4-phenyl-1-piperazinyl)methyl]-2-naphthol [ACD/IUPAC Name]
7-Méthoxy-1-[(4-phényl-1-pipérazinyl)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
7-METHOXY-1-[(4-PHENYLPIPERAZIN-1-YL)METHYL]NAPHTHALEN-2-OL

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 276.5±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 123.09
ACD/KOC (pH 5.5): 687.78
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 585.00
ACD/KOC (pH 7.4): 3268.73
Polar Surface Area: 36 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 287.6±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.3E-009 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):  58.69
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.74 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 :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.539E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5469
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9398  (months      )
   Biowin4 (Primary Survey Model) :   2.8907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1289
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3580
 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):  7.07E-007 Pa (5.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  8.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 464.9467 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.563 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.276E+005
      Log Koc:  5.357 

 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 = 2.565 (BCF = 367)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.032E+011  hours   (3.763E+010 days)
    Half-Life from Model Lake : 9.853E+012  hours   (4.106E+011 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       1.28e-006       0.552        1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement