ChemSpider 2D Image | 1-{(3,4-Dimethoxyphenyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazine | C24H32N6O4

1-{(3,4-Dimethoxyphenyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazine

  • Molecular FormulaC24H32N6O4
  • Average mass468.549 Da
  • Monoisotopic mass468.248505 Da
  • ChemSpider ID2460465

More details:

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

1-{(3,4-Dimethoxyphenyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazin [German] [ACD/IUPAC Name]
1-{(3,4-Dimethoxyphenyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazine [ACD/IUPAC Name]
1-{(3,4-Diméthoxyphényl)[1-(2-méthoxyéthyl)-1H-tétrazol-5-yl]méthyl}-4-(4-méthoxyphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3,4-dimethoxyphenyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)- [ACD/Index Name]

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

ASN 05553793 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.5±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 24.86
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 28.69
ACD/KOC (pH 7.4): 363.13
Polar Surface Area: 87 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 373.5±7.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-012  (Modified Grain method)
    Subcooled liquid VP: 5.53E-010 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):  581.1
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2147.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -16.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1623
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4711  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0372
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4181
 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):  7.37E-008 Pa (5.53E-010 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.7 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.5121 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.722 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.485E+005
      Log Koc:  5.542 

 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 = 0.472 (BCF = 2.962)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+015  hours   (4.191E+013 days)
    Half-Life from Model Lake : 1.097E+016  hours   (4.572E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.15e-008       0.824        1000       
   Water     36.8            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.09e+003 hr

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