ChemSpider 2D Image | (4E,15E,26E)-4,15,26-Triacontatriene-1,12,18,29-tetrayne-3,28-diol | C30H40O2

(4E,15E,26E)-4,15,26-Triacontatriene-1,12,18,29-tetrayne-3,28-diol

  • Molecular FormulaC30H40O2
  • Average mass432.637 Da
  • Monoisotopic mass432.302826 Da
  • ChemSpider ID4811842

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,15E,26E)-4,15,26-Triacontatrien-1,12,18,29-tetrain-3,28-diol [German] [ACD/IUPAC Name]
(4E,15E,26E)-4,15,26-Triacontatriene-1,12,18,29-tetrayne-3,28-diol [ACD/IUPAC Name]
(4E,15E,26E)-4,15,26-Triacontatriène-1,12,18,29-tétrayne-3,28-diol [French] [ACD/IUPAC Name]
4,15,26-Triacontatriene-1,12,18,29-tetrayne-3,28-diol, (4E,15E,26E)- [ACD/Index Name]
206554-64-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 565.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 230.7±24.7 °C
Index of Refraction: 1.538
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 49990.65
ACD/KOC (pH 5.5): 80361.30
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 49989.77
ACD/KOC (pH 7.4): 80359.88
Polar Surface Area: 40 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 434.5±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) =  8.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-012 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):  6.024e-005
       log Kow used: 8.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011521 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.79  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.2892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3749
   Biowin6 (MITI Non-Linear Model):   0.1222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6926
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 15.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  250 
   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 = 268.8277 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 291.6277 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.647 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.407 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.012001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.012001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    42.301 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    27.498 Min (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    :  8.584E+005
      Log Koc:  5.934 

 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 = 0.864 (BCF = 7.316)
       log Kow used: 8.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.229E+004  hours   (3429 days)
    Half-Life from Model Lake : 8.979E+005  hours   (3.741E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00613         0.406        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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