ChemSpider 2D Image | (4-Methyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone | C18H28N2O4

(4-Methyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID677832

More details:






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

(4-Methyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Methyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone [ACD/IUPAC Name]
(4-Méthyl-1-pipérazinyl)(3,4,5-triéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(4-Methyl-piperazin-1-yl)-(3,4,5-triethoxy-phenyl)-methanone
Methanone, (4-methyl-1-piperazinyl)(3,4,5-triethoxyphenyl)- [ACD/Index Name]
(4-methylpiperazin-1-yl)(3,4,5-triethoxyphenyl)methanone
(4-methylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
(4-methylpiperazino)(3,4,5-triethoxyphenyl)methanone
1-methyl-4-(3,4,5-triethoxybenzoyl)piperazine
332117-79-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130177 [DBID]
BIM-0035890.P001 [DBID]
CBMicro_036053 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 17.53
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.37
ACD/KOC (pH 7.4): 244.39
Polar Surface Area: 51 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 307.1±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  582.9
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -13.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9723  (months      )
   Biowin4 (Primary Survey Model) :   3.5111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.3498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1838
 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):  0.000125 Pa (9.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  79.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0423 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4832
      Log Koc:  3.684 

 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 = 0.299 (BCF = 1.991)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.159E+011  hours   (2.983E+010 days)
    Half-Life from Model Lake :  7.81E+012  hours   (3.254E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.2e-008        1.18         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr




                    

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