ChemSpider 2D Image | basiliskamide A | C23H31NO4

basiliskamide A

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID558786

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-3-Phénylacrylate de (3R,4S,5R,6R,8E,10Z)-12-amino-6-hydroxy-3,5-diméthyl-12-oxo-8,10-dodécadién-4-yle [French] [ACD/IUPAC Name]
(3R,4S,5R,6R,8E,10Z)-12-Amino-6-hydroxy-3,5-dimethyl-12-oxo-8,10-dodecadien-4-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(3R,4S,5R,6R,8E,10Z)-12-Amino-6-hydroxy-3,5-dimethyl-12-oxo-8,10-dodecadien-4-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(3R,4S,5R,6R,8E,10Z)-12-Amino-6-hydroxy-3,5-dimethyl-12-oxododeca-8,10-dien-4-yl (2E)-3-phenylacrylate
2-Propenoic acid, 3-phenyl-, (1S,2R,3R,5E,7Z)-9-amino-3-hydroxy-2-methyl-1-[(1R)-1-methylpropyl]-9-oxo-5,7-nonadien-1-yl ester, (2E)- [ACD/Index Name]
basiliskamide A
(1R,2S,3S,5E,7Z)-9-amino-3-hydroxy-2-methyl-1-[(1S)-1-methylpropyl]-9-oxonona-5,7-dien-1-yl rel-(2E)-3-phenylacrylate
(7S,8S,9R,10R)-Basiliskamide A
2-propenoic acid, 3-phenyl-, (1S,2R,3R,5E,7Z)-9-amino-3-hydroxy-2-methyl-1-[(1R)-1-methylpropyl]-9-oxo-5,7-nonadienyl ester, (2E)-
3-Phenyl-acrylic acid 1-sec-butyl-8-carbamoyl-3-hydroxy-2-methyl-octa-5,7-dienyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.9±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.87
ACD/KOC (pH 5.5): 1554.45
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.87
ACD/KOC (pH 7.4): 1554.45
Polar Surface Area: 90 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 352.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.266
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2352
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1724
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9774
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 18.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  3.05E+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 =  97.0513 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.7113 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.323 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.287 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    :  1.202E+004
      Log Koc:  4.080 

 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 = 1.781 (BCF = 60.46)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.976E+012  hours   (2.074E+011 days)
    Half-Life from Model Lake : 5.429E+013  hours   (2.262E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000115        1.65         1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.02            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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