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ChemSpider 2D Image | (+)-Apicularen A | C25H31NO6

(+)-Apicularen A

  • Molecular FormulaC25H31NO6
  • Average mass441.517 Da
  • Monoisotopic mass441.215149 Da
  • ChemSpider ID9376609

  • 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

(+)-Apicularen A
(2Z,4Z)-N-{(1E)-3-[(1R,11R,13S,15S)-7,15-Dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-11-yl]-1-propen-1-yl}-2,4-heptadienamid [German] [ACD/IUPAC Name]
(2Z,4Z)-N-{(1E)-3-[(1R,11R,13S,15S)-7,15-Dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-11-yl]-1-propen-1-yl}-2,4-heptadienamide [ACD/IUPAC Name]
(2Z,4Z)-N-{(1E)-3-[(1R,11R,13S,15S)-7,15-Dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadéca-3,5,7-trién-11-yl]-1-propén-1-yl}-2,4-heptadiénamide [French] [ACD/IUPAC Name]
2,4-Heptadienamide, N-[(1E)-3-[(3R,5S,7S,9R)-3,4,5,6,7,8,9,10-octahydro-7,14-dihydroxy-1-oxo-5,9-epoxy-1H-2-benzoxacyclododecin-3-yl]-1-propen-1-yl]-, (2Z,4Z)- [ACD/Index Name]
Apicularen A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 751.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.1±32.9 °C
Index of Refraction: 1.565
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.01
ACD/KOC (pH 5.5): 1350.04
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 130.28
ACD/KOC (pH 7.4): 1059.48
Polar Surface Area: 105 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 371.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-019  (Modified Grain method)
    Subcooled liquid VP: 6.17E-016 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):  1.445
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -16.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0120
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7406  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0050  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0005
 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):  8.23E-014 Pa (6.17E-016 mm Hg)
  Log Koa (Koawin est  ): 21.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+007 
       Octanol/air (Koa) model:  3.06E+008 
   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 = 223.2258 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 227.7858 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  6517
      Log Koc:  3.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.588 (BCF = 387.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+015  hours   (1.404E+014 days)
    Half-Life from Model Lake : 3.677E+016  hours   (1.532E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00663         0.925        1000       
   Water     11.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  5.09            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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