ChemSpider 2D Image | 1-(2,3-Dimethoxybenzyl)-4-(2,5-dimethoxybenzyl)piperazine | C22H30N2O4

1-(2,3-Dimethoxybenzyl)-4-(2,5-dimethoxybenzyl)piperazine

  • Molecular FormulaC22H30N2O4
  • Average mass386.485 Da
  • Monoisotopic mass386.220551 Da
  • ChemSpider ID958343

More details:






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

1-(2,3-Dimethoxybenzyl)-4-(2,5-dimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dimethoxybenzyl)-4-(2,5-dimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(2,3-Dimethoxy-benzyl)-4-(2,5-dimethoxy-benzyl)-piperazine
1-(2,3-Diméthoxybenzyl)-4-(2,5-diméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[(2,3-DIMETHOXYPHENYL)METHYL]-4-[(2,5-DIMETHOXYPHENYL)METHYL]PIPERAZINE
355818-99-4 [RN]
Piperazine, 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]- [ACD/Index Name]
WMVQQWFXQKSASM-UHFFFAOYSA-N

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

AK-968/13149986 [DBID]
BAS 01840289 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 489.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 134.2±24.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 24.40
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 41.08
    ACD/KOC (pH 7.4): 461.31
    Polar Surface Area: 43 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 341.2±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) =  2.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  470.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.22E-009  (Modified Grain method)
        Subcooled liquid VP: 1.51E-007 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):  140.3
           log Kow used: 2.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  41.641 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.46E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.047E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.85  (KowWin est)
      Log Kaw used:  -13.461  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.311
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6807
       Biowin2 (Non-Linear Model)     :   0.8877
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6030  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0226  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1920
       Biowin6 (MITI Non-Linear Model):   0.0286
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9872
     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):  2.01E-005 Pa (1.51E-007 mm Hg)
      Log Koa (Koawin est  ): 16.311
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.149 
           Octanol/air (Koa) model:  5.02E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.843 
           Mackay model           :  0.923 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 287.8690 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.752 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.315E+005
          Log Koc:  5.864 
    
     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 = 1.491 (BCF = 30.99)
           log Kow used: 2.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.361E+012  hours   (5.669E+010 days)
        Half-Life from Model Lake : 1.484E+013  hours   (6.184E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.60  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.48  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       1.68e-008       0.892        1000       
       Water     7.98            4.32e+003    1000       
       Soil      91.9            8.64e+003    1000       
       Sediment  0.155           3.89e+004    0          
         Persistence Time: 6.01e+003 hr
    
    
    
    
                        

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