Found 2715 results

Search term: MF = 'C_{27}H_{36}N_{4}O_{3}'
ChemSpider 2D Image | N-{2-[4-(4-tert-Butylbenzoyl)piperazin-1-yl]ethyl}-N'-(4-ethylphenyl)ethanediamide | C27H36N4O3

N-{2-[4-(4-tert-Butylbenzoyl)piperazin-1-yl]ethyl}-N'-(4-ethylphenyl)ethanediamide

  • Molecular FormulaC27H36N4O3
  • Average mass464.600 Da
  • Monoisotopic mass464.278748 Da
  • ChemSpider ID2366093

More details:

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

Ethanediamide, N1-[2-[4-[4-(1,1-dimethylethyl)benzoyl]-1-piperazinyl]ethyl]-N2-(4-ethylphenyl)- [ACD/Index Name]
N-(4-Ethylphenyl)-N'-(2-{4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethyl)ethandiamid [German] [ACD/IUPAC Name]
N-(4-Ethylphenyl)-N'-(2-{4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethyl)ethanediamide [ACD/IUPAC Name]
N-(4-Éthylphényl)-N'-(2-{4-[4-(2-méthyl-2-propanyl)benzoyl]-1-pipérazinyl}éthyl)éthanediamide [French] [ACD/IUPAC Name]
N-{2-[4-(4-tert-Butylbenzoyl)piperazin-1-yl]ethyl}-N'-(4-ethylphenyl)ethanediamide
N-(2-{4-[(4-tert-butylphenyl)carbonyl]piperazin-1-yl}ethyl)-N'-(4-ethylphenyl)ethanediamide
N'-[2-(4-{[4-(tert-butyl)phenyl]carbonyl}piperazinyl)ethyl]-N-(4-ethylphenyl)ethane-1,2-diamide
N`-{2-[4-(4-TERT-BUTYLBENZOYL)PIPERAZIN-1-YL]ETHYL}-N-(4-ETHYLPHENYL)ETHANEDIAMIDE
N-{2-[4-(4-tert-Butyl-benzoyl)-piperazin-1-yl]-ethyl}-N'-(4-ethyl-phenyl)-oxalamide
N1-{2-[4-(4-tert-butylbenzoyl)-1-piperazinyl]ethyl}-N2-(4-ethylphenyl)ethanediamide

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

BAS 00583765 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 134.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 103.40
ACD/KOC (pH 5.5): 817.35
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.26
ACD/KOC (pH 7.4): 1440.72
Polar Surface Area: 82 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 402.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.45E-013 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):  2.23
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -18.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.7533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1180
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9082
 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):  1.93E-011 Pa (1.45E-013 mm Hg)
  Log Koa (Koawin est  ): 21.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+005 
       Octanol/air (Koa) model:  2.33E+009 
   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 = 190.1725 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 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    :  1.986E+005
      Log Koc:  5.298 

 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 = 1.764 (BCF = 58.04)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+017  hours   (1.289E+016 days)
    Half-Life from Model Lake : 3.374E+018  hours   (1.406E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.16e-007       1.35         1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement