ChemSpider 2D Image | strongylodiol J | C31H46O2

strongylodiol J

  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID9434506
  • 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

(6R,7E,16Z,28Z)-7,16,28-Hentriacontatrien-2,4,30-triin-1,6-diol [German] [ACD/IUPAC Name]
(6R,7E,16Z,28Z)-7,16,28-Hentriacontatriene-2,4,30-triyne-1,6-diol [ACD/IUPAC Name]
(6R,7E,16Z,28Z)-7,16,28-Héntriacontatriène-2,4,30-triyne-1,6-diol [French] [ACD/IUPAC Name]
7,16,28-Hentriacontatriene-2,4,30-triyne-1,6-diol, (6R,7E,16Z,28Z)- [ACD/Index Name]
strongylodiol J

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 234.8±24.7 °C
Index of Refraction: 1.523
Molar Refractivity: 142.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 11.85
ACD/LogD (pH 5.5): 9.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2150689.50
ACD/LogD (pH 7.4): 9.11
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2150592.75
Polar Surface Area: 40 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 466.9±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) =  10.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 3.44E-013 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):  1.174e-006
       log Kow used: 10.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6542e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.123E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.65  (KowWin est)
  Log Kaw used:  -4.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.2394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5695
   Biowin6 (MITI Non-Linear Model):   0.3373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9624
 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):  4.59E-011 Pa (3.44E-013 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+004 
       Octanol/air (Koa) model:  193 
   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 = 295.5739 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 320.6539 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.055 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.017 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.577751 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.146500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    62.091 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.106 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    :  1.803E+006
      Log Koc:  6.256 

 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: 10.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      896.4  hours   (37.35 days)
    Half-Life from Model Lake :       9957  hours   (414.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0071          0.472        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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