ChemSpider 2D Image | [1-(2,3-Dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid | C15H20N2O5

[1-(2,3-Dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid

  • Molecular FormulaC15H20N2O5
  • Average mass308.330 Da
  • Monoisotopic mass308.137207 Da
  • ChemSpider ID2413236

More details:

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

[1-(2,3-Dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid [ACD/IUPAC Name]
[1-(2,3-Dimethoxybenzyl)-3-oxo-2-piperazinyl]essigsäure [German] [ACD/IUPAC Name]
{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
1042697-82-4 [RN]
2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
2-Piperazineacetic acid, 1-[(2,3-dimethoxyphenyl)methyl]-3-oxo- [ACD/Index Name]
Acide [1-(2,3-diméthoxybenzyl)-3-oxo-2-pipérazinyl]acétique [French] [ACD/IUPAC Name]
[1-(2,3-dimethoxybenzyl)-3-oxopiperazin-2-yl]acetic acid
[1-(2,3-Dimethoxy-benzyl)-3-oxo-piperazin-2-yl]-acetic acid
2-(1-(2,3-dimethoxybenzyl)-3-oxopiperazin-2-yl)acetic acid
More...

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

AN-329/43074164 [DBID]
BAS 12229673 [DBID]
MFCD05666728 [DBID]
MLS000100442 [DBID]
SMR000018837 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -1.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 248.6±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  762.4
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3466e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.078E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -16.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9422
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4794
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8912
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3564 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.35
      Log Koc:  1.894 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.438E+015  hours   (1.433E+014 days)
    Half-Life from Model Lake : 3.751E+016  hours   (1.563E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.99e-009       1.57         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


    Advertisement