ChemSpider 2D Image | (4-Isopropoxyphenyl)[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]methanone | C24H32N2O5

(4-Isopropoxyphenyl)[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC24H32N2O5
  • Average mass428.521 Da
  • Monoisotopic mass428.231110 Da
  • ChemSpider ID2682643

More details:

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

(4-Isopropoxyphenyl)[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Isopropoxyphenyl)[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Isopropoxyphényl)[4-(2,3,4-triméthoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(4-Isopropoxyphenyl)[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]methanone
Methanone, [4-(1-methylethoxy)phenyl][4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(4-Isopropoxy-phenyl)-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-yl]-methanone
[4-(propan-2-yloxy)phenyl][4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]methanone
1-(4-isopropoxybenzoyl)-4-(2,3,4-trimethoxybenzyl)piperazine
4-(methylethoxy)phenyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazinyl ketone
MFCD03758025

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 43.97
ACD/KOC (pH 5.5): 467.19
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.65
ACD/KOC (pH 7.4): 686.89
Polar Surface Area: 60 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 373.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-011  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  14.28
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -15.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7107  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2839
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7183
 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):  7.17E-007 Pa (5.38E-009 mm Hg)
  Log Koa (Koawin est  ): 18.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18 
       Octanol/air (Koa) model:  3.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.1319 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.979 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.956E+005
      Log Koc:  5.471 

 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 = 1.242 (BCF = 17.44)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+014  hours   (9.352E+012 days)
    Half-Life from Model Lake : 2.448E+015  hours   (1.02E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       3.8e-009        0.766        1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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