Found 26 results

Search term: MF = 'C_{34}H_{30}O_{2}'
ChemSpider 2D Image | (3Z,5E,8E,10E,12Z,18Z,20E,22E,25E,27Z)-3,13,18,28-Tetramethyl-3,5,8,10,12,18,20,22,25,27-triacontadecaene-1,14,16,29-tetrayne-7,24-dione | C34H30O2

(3Z,5E,8E,10E,12Z,18Z,20E,22E,25E,27Z)-3,13,18,28-Tetramethyl-3,5,8,10,12,18,20,22,25,27-triacontadecaene-1,14,16,29-tetrayne-7,24-dione

  • Molecular FormulaC34H30O2
  • Average mass470.601 Da
  • Monoisotopic mass470.224579 Da
  • ChemSpider ID8157765

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,5E,8E,10E,12Z,18Z,20E,22E,25E,27Z)-3,13,18,28-Tetramethyl-3,5,8,10,12,18,20,22,25,27-triacontadecaen-1,14,16,29-tetrain-7,24-dion [German] [ACD/IUPAC Name]
(3Z,5E,8E,10E,12Z,18Z,20E,22E,25E,27Z)-3,13,18,28-Tetramethyl-3,5,8,10,12,18,20,22,25,27-triacontadecaene-1,14,16,29-tetrayne-7,24-dione [ACD/IUPAC Name]
(3Z,5E,8E,10E,12Z,18Z,20E,22E,25E,27Z)-3,13,18,28-Tétraméthyl-3,5,8,10,12,18,20,22,25,27-triacontadécaène-1,14,16,29-tétrayne-7,24-dione [French] [ACD/IUPAC Name]
3,5,8,10,12,18,20,22,25,27-Triacontadecaene-1,14,16,29-tetrayne-7,24-dione, 3,13,18,28-tetramethyl-, (3Z,5E,8E,10E,12Z,18Z,20E,22E,25E,27Z)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 624.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 225.5±28.5 °C
Index of Refraction: 1.581
Molar Refractivity: 151.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 62857.00
ACD/KOC (pH 5.5): 94676.58
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 62857.00
ACD/KOC (pH 7.4): 94676.58
Polar Surface Area: 34 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 453.5±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) =  9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 5.3E-010 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):  1.69e-005
       log Kow used: 9.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4467e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.082E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.15  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1142  (months      )
   Biowin4 (Primary Survey Model) :   3.1243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3518
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4424
 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):  7.07E-008 Pa (5.3E-010 mm Hg)
  Log Koa (Koawin est  ): 16.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  5.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 619.5870 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 621.8480 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   12.429 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   12.384 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.714499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.802000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   120.328 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   119.565 Min (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    :  2.063E+007
      Log Koc:  7.315 

 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 = 1.864 (BCF = 73.06)
       log Kow used: 9.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.64E+005  hours   (3.6E+004 days)
    Half-Life from Model Lake : 9.426E+006  hours   (3.928E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00345         0.343        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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