ChemSpider 2D Image | 1-(3-Phenoxybenzyl)-4-(3,4,5-trimethoxybenzyl)piperazine | C27H32N2O4

1-(3-Phenoxybenzyl)-4-(3,4,5-trimethoxybenzyl)piperazine

  • Molecular FormulaC27H32N2O4
  • Average mass448.554 Da
  • Monoisotopic mass448.236206 Da
  • ChemSpider ID2154642

More details:






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

1-(3-Phenoxybenzyl)-4-(3,4,5-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Phenoxybenzyl)-4-(3,4,5-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(3-Phénoxybenzyl)-4-(3,4,5-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3-phenoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-(3-Phenoxy-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
1-[(3-phenoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
423744-20-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 148.2±27.3 °C
Index of Refraction: 1.587
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 22.15
ACD/KOC (pH 5.5): 137.04
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 351.87
ACD/KOC (pH 7.4): 2177.34
Polar Surface Area: 43 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 387.8±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  1.805
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.153E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4878  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1666
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  7.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.5973 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.516 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+007
      Log Koc:  7.194 

 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 = 2.847 (BCF = 702.8)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.962E+012  hours   (1.651E+011 days)
    Half-Life from Model Lake : 4.322E+013  hours   (1.801E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       3.06e-007       0.651        1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.85            3.89e+004    0          
     Persistence Time: 8.72e+003 hr




                    

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