ChemSpider 2D Image | Phantomolin | C21H26O6

Phantomolin

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID4444829

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,6R,7S,9Z,11S)-11-Ethoxy-9,13-dimethyl-5-methylen-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-ylmethacrylat [German] [ACD/IUPAC Name]
(1S,2S,6R,7S,9Z,11S)-11-Ethoxy-9,13-dimethyl-5-methylene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl methacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca[b]furan-4-yl ester [ACD/Index Name]
Méthacrylate de (1S,2S,6R,7S,9Z,11S)-11-éthoxy-9,13-diméthyl-5-méthylène-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tétradéca-9,12-dién-7-yle [French] [ACD/IUPAC Name]
Phantomolin
(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate
2-Propenoic acid, 2-methyl-, 8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6Z,8S*,11S*,11aS*))-
55306-08-6 [RN]

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

BRN 1663128 [DBID]
C09527 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 225.5±30.2 °C
Index of Refraction: 1.539
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.57
ACD/KOC (pH 5.5): 1055.69
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.57
ACD/KOC (pH 7.4): 1055.69
Polar Surface Area: 71 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 315.0±5.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-007 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):  4.476
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0591 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Methacrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.639E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0390
   Biowin2 (Non-Linear Model)     :   0.0612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3646
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  0.0617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.4059 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.062500 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.7
      Log Koc:  2.214 

 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 = 1.998 (BCF = 99.59)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.678E+006  hours   (1.533E+005 days)
    Half-Life from Model Lake : 4.013E+007  hours   (1.672E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00809         0.649        1000       
   Water     13.4            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.972           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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