ChemSpider 2D Image | Eprazinone | C24H32N2O2

Eprazinone

  • Molecular FormulaC24H32N2O2
  • Average mass380.523 Da
  • Monoisotopic mass380.246368 Da
  • ChemSpider ID3132

More details:



Featured data source



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

10402-90-1 [RN]
1-Propanone, 3-[4-(2-ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl- [ACD/Index Name]
233-872-8 [EINECS]
233-873-3 [EINECS]
2745
3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanone [ACD/IUPAC Name]
3-[4-(2-Éthoxy-2-phényléthyl)-1-pipérazinyl]-2-méthyl-1-phényl-1-propanone [French] [ACD/IUPAC Name]
3-[4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
746 CE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS001644 [DBID]
AIDS-001644 [DBID]
BRN 0844684 [DBID]
CCRIS 4693 [DBID]
NSC317935 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27466]
    • Safety:

      20/21/22 Novochemy [NC-27466]
      20/21/36/37/39 Novochemy [NC-27466]
      GHS07; GHS09 Novochemy [NC-27466]
      H332; H403 Novochemy [NC-27466]
      IRRITANT Matrix Scientific 091181
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-27466]
      R05CB04 Wikidata Q389207
      R52/53 Novochemy [NC-27466]
      Warning Novochemy [NC-27466]
    • Chemical Class:

      A member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. ChEBI CHEBI:82716

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 10.08
ACD/KOC (pH 5.5): 66.45
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 243.06
ACD/KOC (pH 7.4): 1602.91
Polar Surface Area: 33 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 357.4±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  72.55
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  913.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -12.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0715
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8615  (months      )
   Biowin4 (Primary Survey Model) :   2.7005  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2207
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1747
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 15.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  2.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7490 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.308E+004
      Log Koc:  4.634 

 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 = 0.943 (BCF = 8.763)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+011  hours   (1.149E+010 days)
    Half-Life from Model Lake :  3.01E+012  hours   (1.254E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       1.42e-007       1.03         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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