ChemSpider 2D Image | Ethyl 4-{2-[(phenoxyacetyl)amino]benzoyl}-1-piperazinecarboxylate | C22H25N3O5

Ethyl 4-{2-[(phenoxyacetyl)amino]benzoyl}-1-piperazinecarboxylate

  • Molecular FormulaC22H25N3O5
  • Average mass411.451 Da
  • Monoisotopic mass411.179413 Da
  • ChemSpider ID4961866

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[(2-phenoxyacetyl)amino]benzoyl]-, ethyl ester [ACD/Index Name]
4-{2-[(2-Phénoxyacétyl)amino]benzoyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{2-[(phenoxyacetyl)amino]benzoyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
ethyl 4-{2-[(phenoxyacetyl)amino]benzoyl}piperazine-1-carboxylate
Ethyl-4-{2-[(phenoxyacetyl)amino]benzoyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
1-piperazinecarboxylic acid, 4-[2-[(phenoxyacetyl)amino]benzoyl]-, ethyl ester
4-[2-(2-Phenoxy-acetylamino)-benzoyl]-piperazine-1-carboxylic acid ethyl ester
ethyl 4-({2-[(phenoxyacetyl)amino]phenyl}carbonyl)piperazine-1-carboxylate
ETHYL 4-[2-(2-PHENOXYACETAMIDO)BENZOYL]PIPERAZINE-1-CARBOXYLATE
ethyl 4-{[2-(2-phenoxyacetylamino)phenyl]carbonyl}piperazinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06702921 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.61
ACD/KOC (pH 5.5): 364.52
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.61
ACD/KOC (pH 7.4): 364.52
Polar Surface Area: 88 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 321.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-013  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  16.09
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.941E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -16.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3115
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0987  (months      )
   Biowin4 (Primary Survey Model) :   3.9406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1452
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2700
 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):  1.12E-008 Pa (8.37E-011 mm Hg)
  Log Koa (Koawin est  ): 18.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  269 
       Octanol/air (Koa) model:  1.96E+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 =  86.0990 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   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    :  2646
      Log Koc:  3.423 

 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 = 1.291 (BCF = 19.55)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.98E+014  hours   (4.158E+013 days)
    Half-Life from Model Lake : 1.089E+016  hours   (4.536E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.25e-007       2.98         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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