ChemSpider 2D Image | petrosiacetylene B | C30H42O2

petrosiacetylene B

  • Molecular FormulaC30H42O2
  • Average mass434.653 Da
  • Monoisotopic mass434.318481 Da
  • ChemSpider ID8496212

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4E,12Z,15Z,26E,28S)-4,12,15,26-Triacontatetraen-1,18,29-triin-3,28-diol [German] [ACD/IUPAC Name]
(3R,4E,12Z,15Z,26E,28S)-4,12,15,26-Triacontatetraene-1,18,29-triyne-3,28-diol [ACD/IUPAC Name]
(3R,4E,12Z,15Z,26E,28S)-4,12,15,26-Triacontatétraène-1,18,29-triyne-3,28-diol [French] [ACD/IUPAC Name]
4,12,15,26-Triacontatetraene-1,18,29-triyne-3,28-diol, (3R,4E,12Z,15Z,26E,28S)- [ACD/Index Name]
petrosiacetylene B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 569.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 231.2±24.7 °C
Index of Refraction: 1.532
Molar Refractivity: 137.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 154398.30
ACD/KOC (pH 5.5): 180138.75
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 154395.58
ACD/KOC (pH 7.4): 180135.58
Polar Surface Area: 40 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 444.8±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) =  9.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  2.187e-005
       log Kow used: 9.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.946e-005 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 :   2.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.798E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8581
   Biowin2 (Non-Linear Model)     :   0.2833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3813
   Biowin6 (MITI Non-Linear Model):   0.1221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5456
 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):  2.57E-010 Pa (1.93E-012 mm Hg)
  Log Koa (Koawin est  ): 14.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  56 
   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 = 298.2277 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 328.6277 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.823 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.434 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.008999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.009003 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    31.730 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.626 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5843  hours   (243.4 days)
    Half-Life from Model Lake : 6.391E+004  hours   (2663 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       0.00497         0.328        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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