ChemSpider 2D Image | Ethyl 2-cyclohexyl-3-(dipentylamino)-3-oxopropanoate | C21H39NO3

Ethyl 2-cyclohexyl-3-(dipentylamino)-3-oxopropanoate

  • Molecular FormulaC21H39NO3
  • Average mass353.539 Da
  • Monoisotopic mass353.292999 Da
  • ChemSpider ID2558514

More details:

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

2-Cyclohexyl-3-(dipentylamino)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-[(dipentylamino)carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 2-cyclohexyl-3-(dipentylamino)-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-2-cyclohexyl-3-(dipentylamino)-3-oxopropanoat [German] [ACD/IUPAC Name]
ETHYL 2-CYCLOHEXYL-2-(DIPENTYLCARBAMOYL)ACETATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±24.0 °C
Index of Refraction: 1.475
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30102.82
ACD/KOC (pH 5.5): 55894.77
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30102.82
ACD/KOC (pH 7.4): 55894.77
Polar Surface Area: 47 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 364.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  0.03219
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -6.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1804
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1006  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3102  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6371
   Biowin6 (MITI Non-Linear Model):   0.6291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9267
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 12.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  2.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4330 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.195E+004
      Log Koc:  4.716 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.545 (BCF = 351)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+005  hours   (1.155E+004 days)
    Half-Life from Model Lake : 3.025E+006  hours   (1.261E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0454          4.8          1000       
   Water     5.56            360          1000       
   Soil      44.7            720          1000       
   Sediment  49.7            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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