ChemSpider 2D Image | 1-(4-Methylbenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine | C22H30N2O3

1-(4-Methylbenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID958431

More details:

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

1-(4-Methylbenzyl)-4-(2,3,4-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(4-Methyl-benzyl)-4-(2,3,4-trimethoxy-benzyl)-piperazine
1-(4-Méthylbenzyl)-4-(2,3,4-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[(4-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
Piperazine, 1-[(4-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
355824-45-2 [RN]
AC1LMAYM
AGN-PC-0K0VMK
DPOHWFPBVGREGQ-UHFFFAOYSA-N
More...

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

AK-968/13150237 [DBID]
BAS 01840540 [DBID]
BIM-0035386.P001 [DBID]
CBMicro_035381 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 468.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 128.0±24.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 2.81
    ACD/KOC (pH 5.5): 27.35
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 63.27
    ACD/KOC (pH 7.4): 616.84
    Polar Surface Area: 34 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 333.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-009  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  107.3
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6110
   Biowin2 (Non-Linear Model)     :   0.6511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0855
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4574
 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):  4.03E-005 Pa (3.02E-007 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0745 
       Octanol/air (Koa) model:  479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.729 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.7333 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.510 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.786E+005
      Log Koc:  5.578 

 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 = 1.685 (BCF = 48.41)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.133E+010  hours   (2.972E+009 days)
    Half-Life from Model Lake : 7.781E+011  hours   (3.242E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.52e-007       0.65         1000       
   Water     6.25            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement