ChemSpider 2D Image | Ethyl 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate | C18H28N2O4

Ethyl 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID2051061

More details:






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

1-Piperazinecarboxylic acid, 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-, ethyl ester [ACD/Index Name]
4-[3-(2,5-Diméthylphénoxy)-2-hydroxypropyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[3-(2,5-Dimethyl-phenoxy)-2-hydroxy-propyl]-piperazine-1-carboxylic acid ethyl ester
439130-84-4 [RN]
AC1MCIOT
AGN-PC-0JVOVE
AKOS016287812
CQAVHJYDOQPQDO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128669 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 254.1±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 9.48
ACD/KOC (pH 5.5): 115.35
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.70
ACD/KOC (pH 7.4): 471.15
Polar Surface Area: 62 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 295.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-008 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):  965.7
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5626.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -14.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.8232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   3.3375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6053
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 17.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  3.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1449 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840.9
      Log Koc:  2.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.360 (BCF = 2.292)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.296E+013  hours   (1.79E+012 days)
    Half-Life from Model Lake : 4.686E+014  hours   (1.953E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       8.64e-009       1.23         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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