ChemSpider 2D Image | (3S,7S,10E,12S)-12-[(1S,3R,4E,6E)-1-Hydroxy-3,5-dimethyl-4,6-nonadien-1-yl]-3,7-dimethyloxacyclododec-10-ene-2,6-dione | C24H38O4

(3S,7S,10E,12S)-12-[(1S,3R,4E,6E)-1-Hydroxy-3,5-dimethyl-4,6-nonadien-1-yl]-3,7-dimethyloxacyclododec-10-ene-2,6-dione

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID9037384

  • 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

(3S,7S,10E,12S)-12-[(1S,3R,4E,6E)-1-Hydroxy-3,5-dimethyl-4,6-nonadien-1-yl]-3,7-dimethyloxacyclododec-10-en-2,6-dion [German] [ACD/IUPAC Name]
(3S,7S,10E,12S)-12-[(1S,3R,4E,6E)-1-Hydroxy-3,5-dimethyl-4,6-nonadien-1-yl]-3,7-dimethyloxacyclododec-10-ene-2,6-dione [ACD/IUPAC Name]
(3S,7S,10E,12S)-12-[(1S,3R,4E,6E)-1-Hydroxy-3,5-diméthyl-4,6-nonadién-1-yl]-3,7-diméthyloxacyclododéc-10-ène-2,6-dione [French] [ACD/IUPAC Name]
Oxacyclododec-10-ene-2,6-dione, 12-[(1S,3R,4E,6E)-1-hydroxy-3,5-dimethyl-4,6-nonadien-1-yl]-3,7-dimethyl-, (3S,7S,10E,12S)- [ACD/Index Name]
amphidinolide W

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

Density: 1.0±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 184.4±23.6 °C
Index of Refraction: 1.483
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2498.80
ACD/KOC (pH 5.5): 9412.22
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2498.80
ACD/KOC (pH 7.4): 9412.21
Polar Surface Area: 64 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 399.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  0.5568
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.833E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0098
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9758
 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):  6.75E-009 Pa (5.06E-011 mm Hg)
  Log Koa (Koawin est  ): 13.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  445 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.0326 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.501 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   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    :  3864
      Log Koc:  3.587 

 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 = 3.185 (BCF = 1531)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.27E+006  hours   (1.779E+005 days)
    Half-Life from Model Lake : 4.658E+007  hours   (1.941E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0149          0.183        1000       
   Water     17.7            360          1000       
   Soil      59.7            720          1000       
   Sediment  22.5            3.24e+003    0          
     Persistence Time: 584 hr

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