ChemSpider 2D Image | (9E,11Z)-13-Amino-7-hydroxy-4,6-dimethyl-13-oxo-9,11-tridecadien-5-yl (2E)-3-phenylacrylate | C24H33NO4

(9E,11Z)-13-Amino-7-hydroxy-4,6-dimethyl-13-oxo-9,11-tridecadien-5-yl (2E)-3-phenylacrylate

  • Molecular FormulaC24H33NO4
  • Average mass399.523 Da
  • Monoisotopic mass399.240967 Da
  • ChemSpider ID4976759

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de (9E,11Z)-13-amino-7-hydroxy-4,6-diméthyl-13-oxo-9,11-tridécadién-5-yle [French] [ACD/IUPAC Name]
(9E,11Z)-13-Amino-7-hydroxy-4,6-dimethyl-13-oxo-9,11-tridecadien-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(9E,11Z)-13-Amino-7-hydroxy-4,6-dimethyl-13-oxo-9,11-tridecadien-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (5E,7Z)-9-amino-3-hydroxy-2-methyl-1-(1-methylbutyl)-9-oxo-5,7-nonadien-1-yl ester, (2E)- [ACD/Index Name]

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

AIDS057190 [DBID]
AIDS-057190 [DBID]
YM-47522 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.1±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.05
ACD/KOC (pH 5.5): 2195.64
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 327.05
ACD/KOC (pH 7.4): 2195.64
Polar Surface Area: 90 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 368.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-014  (Modified Grain method)
    Subcooled liquid VP: 8.37E-012 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):  0.3949
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.403E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2285
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8400  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1800
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9514
 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):  1.12E-009 Pa (8.37E-012 mm Hg)
  Log Koa (Koawin est  ): 18.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  7.1E+005 
   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 =  98.4644 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.1244 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.304 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.315000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.355 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.734 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.217E+004
      Log Koc:  4.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.357E-004  L/mol-sec
  Kb Half-Life at pH 8:      65.432  years  
  Kb Half-Life at pH 7:     654.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.160 (BCF = 144.4)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.812E+012  hours   (1.588E+011 days)
    Half-Life from Model Lake : 4.159E+013  hours   (1.733E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000339        1.63         1000       
   Water     9.87            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.48            8.1e+003     0          
     Persistence Time: 2e+003 hr

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