ChemSpider 2D Image | 1-(1-Decanoyl-2-pyrrolidinyl)-2-propanyl (2E)-2-methyl-2-butenoate | C22H39NO3

1-(1-Decanoyl-2-pyrrolidinyl)-2-propanyl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC22H39NO3
  • Average mass365.550 Da
  • Monoisotopic mass365.292999 Da
  • ChemSpider ID4945168

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Méthyl-2-buténoate de 1-(1-decanoyl-2-pyrrolidinyl)-2-propanyle [French] [ACD/IUPAC Name]
1-(1-Decanoyl-2-pyrrolidinyl)-2-propanyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
1-(1-Decanoyl-2-pyrrolidinyl)-2-propanyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, 1-methyl-2-(1-(1-oxodecyl)-2-pyrrolidinyl)ethyl ester
2-Butenoic acid, 2-methyl-, 1-methyl-2-[1-(1-oxodecyl)-2-pyrrolidinyl]ethyl ester, (2E)- [ACD/Index Name]
1-(1-DECANOYLPYRROLIDIN-2-YL)PROPAN-2-YL (2E)-2-METHYLBUT-2-ENOATE
154887-98-6 [RN]
Conioidine A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518130/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 481.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.8±21.2 °C
Index of Refraction: 1.480
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 51932.28
ACD/KOC (pH 5.5): 82583.27
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 51932.28
ACD/KOC (pH 7.4): 82583.27
Polar Surface Area: 47 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 377.0±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.01416
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -6.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0238  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5685
   Biowin6 (MITI Non-Linear Model):   0.4394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5220
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  6.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3333 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.867E+004
      Log Koc:  4.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.013E-003  L/mol-sec
  Kb Half-Life at pH 8:      21.672  years  
  Kb Half-Life at pH 7:     216.716  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.801 (BCF = 632.6)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.834E+005  hours   (1.597E+004 days)
    Half-Life from Model Lake : 4.182E+006  hours   (1.743E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0296          1.75         1000       
   Water     4.61            360          1000       
   Soil      38.8            720          1000       
   Sediment  56.5            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement