ChemSpider 2D Image | 1-{3-[(2,5-Dimethoxyphenyl)amino]-3-oxopropyl}-4-(2-hydroxyethyl)piperazinediium | C17H29N3O4

1-{3-[(2,5-Dimethoxyphenyl)amino]-3-oxopropyl}-4-(2-hydroxyethyl)piperazinediium

  • Molecular FormulaC17H29N3O4
  • Average mass339.429 Da
  • Monoisotopic mass339.214722 Da
  • ChemSpider ID3929520

  • Charge - Charge

More details:

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

1-{3-[(2,5-Dimethoxyphenyl)amino]-3-oxopropyl}-4-(2-hydroxyethyl)piperazindiium [German] [ACD/IUPAC Name]
1-{3-[(2,5-Dimethoxyphenyl)amino]-3-oxopropyl}-4-(2-hydroxyethyl)piperazinediium [ACD/IUPAC Name]
1-{3-[(2,5-Diméthoxyphényl)amino]-3-oxopropyl}-4-(2-hydroxyéthyl)pipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[3-[(2,5-dimethoxyphenyl)amino]-3-oxopropyl]-4-(2-hydroxyethyl)- [ACD/Index Name]

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

ZINC00256597 [DBID]

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

Density:
Boiling Point: 548.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 285.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.72
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 39.16
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.17E-011 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):  2548
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -20.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8091
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5189
   Biowin6 (MITI Non-Linear Model):   0.2149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2142
 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):  9.56E-009 Pa (7.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  314 
       Octanol/air (Koa) model:  3.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.4294 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.359 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    :  48.09
      Log Koc:  1.682 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.377E+018  hours   (2.241E+017 days)
    Half-Life from Model Lake : 5.866E+019  hours   (2.444E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.16e-011       0.745        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement