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Search term: MF = 'C_{27}H_{42}N_{2}O_{5}'
ChemSpider 2D Image | Decyl {1-[2-(2,6-dimethylphenoxy)propanoyl]-3-oxo-2-piperazinyl}acetate | C27H42N2O5

Decyl {1-[2-(2,6-dimethylphenoxy)propanoyl]-3-oxo-2-piperazinyl}acetate

  • Molecular FormulaC27H42N2O5
  • Average mass474.633 Da
  • Monoisotopic mass474.309387 Da
  • ChemSpider ID12572612

More details:

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

{1-[2-(2,6-Diméthylphénoxy)propanoyl]-3-oxo-2-pipérazinyl}acétate de décyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[2-(2,6-dimethylphenoxy)-1-oxopropyl]-3-oxo-, decyl ester [ACD/Index Name]
Decyl {1-[2-(2,6-dimethylphenoxy)propanoyl]-3-oxo-2-piperazinyl}acetate [ACD/IUPAC Name]
Decyl-{1-[2-(2,6-dimethylphenoxy)propanoyl]-3-oxo-2-piperazinyl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.508
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11248.94
ACD/KOC (pH 5.5): 27629.61
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11248.94
ACD/KOC (pH 7.4): 27629.61
Polar Surface Area: 85 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 445.2±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.05523
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4657
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2726  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0119  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6961
   Biowin6 (MITI Non-Linear Model):   0.4791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5630
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 15.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  1.22E+003 
   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 =  93.4252 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 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    :  2.331E+005
      Log Koc:  5.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.369E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.448  years  
  Kb Half-Life at pH 7:      34.482  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.154 (BCF = 142.7)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+009  hours   (1.057E+008 days)
    Half-Life from Model Lake : 2.766E+010  hours   (1.153E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0614          2.75         1000       
   Water     10.5            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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