ChemSpider 2D Image | 1-(3-Ethoxy-4-methoxybenzyl)-4-(3-methylbenzyl)piperazine | C22H30N2O2

1-(3-Ethoxy-4-methoxybenzyl)-4-(3-methylbenzyl)piperazine

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID974643

More details:






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

1-(3-Ethoxy-4-methoxybenzyl)-4-(3-methylbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Ethoxy-4-methoxybenzyl)-4-(3-methylbenzyl)piperazine [ACD/IUPAC Name]
1-(3-Ethoxy-4-methoxy-benzyl)-4-(3-methyl-benzyl)-piperazine
1-(3-Éthoxy-4-méthoxybenzyl)-4-(3-méthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]- [ACD/Index Name]
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
2-ethoxy-1-methoxy-4-({4-[(3-methylphenyl)methyl]piperazinyl}methyl)benzene
423746-80-9 [RN]

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

BAS 03050703 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 127.2±24.5 °C
Index of Refraction: 1.569
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.74
ACD/KOC (pH 5.5): 37.25
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 125.29
ACD/KOC (pH 7.4): 984.58
Polar Surface Area: 25 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 326.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  39.26
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -10.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4867
   Biowin2 (Non-Linear Model)     :   0.1983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0050
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6253
 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):  8.03E-005 Pa (6.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  88.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1171 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.836 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.141E+005
      Log Koc:  5.331 

 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 = 2.166 (BCF = 146.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+009  hours   (1.298E+008 days)
    Half-Life from Model Lake : 3.397E+010  hours   (1.415E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.75e-006       0.995        1000       
   Water     4.4             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr




                    

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