Found 1 result

Search term: RDSOUSPYAWIZHQ-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | N-[2-(4-Acetyl-1-piperazinyl)phenyl]-3-chloro-4-ethoxybenzamide | C21H24ClN3O3

N-[2-(4-Acetyl-1-piperazinyl)phenyl]-3-chloro-4-ethoxybenzamide

  • Molecular FormulaC21H24ClN3O3
  • Average mass401.887 Da
  • Monoisotopic mass401.150604 Da
  • ChemSpider ID17529880

More details:

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

Benzamide, N-[2-(4-acetyl-1-piperazinyl)phenyl]-3-chloro-4-ethoxy- [ACD/Index Name]
N-[2-(4-Acetyl-1-piperazinyl)phenyl]-3-chlor-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Acetyl-1-piperazinyl)phenyl]-3-chloro-4-ethoxybenzamide [ACD/IUPAC Name]
N-[2-(4-Acétyl-1-pipérazinyl)phényl]-3-chloro-4-éthoxybenzamide [French] [ACD/IUPAC Name]
906214-56-0 [RN]
AGN-PC-010BHE
AKOS000455644
AP-970/43481996
MCULE-7993166916
MolPort-002-989-542
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.90
    ACD/KOC (pH 5.5): 1430.24
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.40
    ACD/KOC (pH 7.4): 1434.25
    Polar Surface Area: 62 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 315.3±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-013  (Modified Grain method)
    Subcooled liquid VP: 2.63E-010 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):  3.339
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7207
   Biowin2 (Non-Linear Model)     :   0.6669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6831  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8800
 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):  3.51E-008 Pa (2.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.6 
       Octanol/air (Koa) model:  2.25E+004 
   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 = 134.4528 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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    :  7385
      Log Koc:  3.868 

 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 = 1.961 (BCF = 91.31)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+012  hours   (6.368E+010 days)
    Half-Life from Model Lake : 1.667E+013  hours   (6.947E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.92e-006       1.91         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement