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ChemSpider 2D Image | 1-(2,3-Dimethoxybenzyl)-4-(3-phenoxybenzyl)piperazine | C26H30N2O3

1-(2,3-Dimethoxybenzyl)-4-(3-phenoxybenzyl)piperazine

  • Molecular FormulaC26H30N2O3
  • Average mass418.528 Da
  • Monoisotopic mass418.225647 Da
  • ChemSpider ID2153973

More details:






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

1-(2,3-Dimethoxybenzyl)-4-(3-phenoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dimethoxybenzyl)-4-(3-phenoxybenzyl)piperazine [ACD/IUPAC Name]
1-(2,3-Diméthoxybenzyl)-4-(3-phénoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-phenoxyphenyl)methyl]- [ACD/Index Name]
1-(2,3-Dimethoxy-benzyl)-4-(3-phenoxy-benzyl)-piperazine
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-phenoxyphenyl)methyl]piperazine
423736-79-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 141.6±27.3 °C
Index of Refraction: 1.596
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 32.69
ACD/KOC (pH 5.5): 170.83
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 608.90
ACD/KOC (pH 7.4): 3182.36
Polar Surface Area: 34 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 363.8±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-011  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  2.141
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6616
   Biowin2 (Non-Linear Model)     :   0.7620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0500
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3604
 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):  1.18E-006 Pa (8.82E-009 mm Hg)
  Log Koa (Koawin est  ): 17.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  6.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.1356 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.950 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.994E+006
      Log Koc:  6.698 

 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 = 2.950 (BCF = 891.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+011  hours   (9.434E+009 days)
    Half-Life from Model Lake :  2.47E+012  hours   (1.029E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       1.2e-006        0.998        1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.86            3.89e+004    0          
     Persistence Time: 8.93e+003 hr




                    

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