ChemSpider 2D Image | caulerpenyne | C21H26O6

caulerpenyne

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID4470923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E,3Z,4S,6E)-3-(Acetoxymethylen)-7,11-dimethyl-1,6,10-dodecatrien-8-in-1,4-diyl-diacetat [German] [ACD/IUPAC Name]
(1E,3Z,4S,6E)-3-(Acetoxymethylene)-7,11-dimethyl-1,6,10-dodecatrien-8-yne-1,4-diyl diacetate [ACD/IUPAC Name]
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-[(acetyloxy)methylene]-7,11-dimethyl-, diacetate, (1E,3Z,4S,6E)- [ACD/Index Name]
caulerpenyne
Diacétate de (1E,3Z,4S,6E)-3-(acétoxyméthylène)-7,11-diméthyl-1,6,10-dodécatrién-8-yne-1,4-diyle [French] [ACD/IUPAC Name]
(S-(Z,E,E))-3-((Acetyloxy)methylene)-7,11-dimethyl-1,6,10-dodecatrien-8-yne-1,4-diol diacetate
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-((acetyloxy)methylene)-7,11-dimethyl-, diacetate, (1E,3Z,4S,6E)-
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-((acetyloxy)methylene)-7,11-dimethyl-, diacetate, (S-(Z,E,E))-
3-((Acetyloxy)methylene)-7,11-dimethyl-1,6,10-dodecatrien-8-yne-1,4-diol diacetate
70000-22-5 [RN]

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

NSC605986 [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: 493.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 212.7±28.8 °C
Index of Refraction: 1.509
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 926.05
ACD/KOC (pH 5.5): 4625.07
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 926.05
ACD/KOC (pH 7.4): 4625.07
Polar Surface Area: 79 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 343.2±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 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):  0.3178
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0918
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6615
   Biowin6 (MITI Non-Linear Model):   0.4118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3667
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 9.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.00243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.9487 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.465 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.055500 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.371 Hrs
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.147E+004
      Log Koc:  4.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.075  days   
  Kb Half-Life at pH 7:     190.752  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.034 (BCF = 1082)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6476  hours   (269.8 days)
    Half-Life from Model Lake : 7.081E+004  hours   (2950 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0355          0.409        1000       
   Water     19.6            360          1000       
   Soil      64.1            720          1000       
   Sediment  16.2            3.24e+003    0          
     Persistence Time: 545 hr

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