ChemSpider 2D Image | Montiporyne A | C15H20O

Montiporyne A

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID8528723

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

(3E)-3-Pentadecen-5,7-diin-2-on [German] [ACD/IUPAC Name]
(3E)-3-Pentadecene-5,7-diyn-2-one [ACD/IUPAC Name]
(3E)-3-Pentadécène-5,7-diyn-2-one [French] [ACD/IUPAC Name]
3-Pentadecene-5,7-diyn-2-one, (3E)- [ACD/Index Name]
Montiporyne A
(3E)-pentadec-3-ene-5,7-diyn-2-one
(E)-3-pentadecene-5,7-diyn-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455313/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 342.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 145.0±20.6 °C
Index of Refraction: 1.491
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11389.05
ACD/KOC (pH 5.5): 27875.51
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11389.05
ACD/KOC (pH 7.4): 27875.51
Polar Surface Area: 17 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 233.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  2.678
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67213 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 :   2.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -3.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7598
   Biowin2 (Non-Linear Model)     :   0.7904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9970  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4960
   Biowin6 (MITI Non-Linear Model):   0.4469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0238
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 7.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1421 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 148.0341 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.867 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.242250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.478500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.731 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.395 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3215
      Log Koc:  3.507 

 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 = 3.022 (BCF = 1053)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.68  hours   (1.57 days)
    Half-Life from Model Lake :      534.4  hours   (22.27 days)

 Removal In Wastewater Treatment:
    Total removal:              71.75  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.80  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           1.82         1000       
   Water     19.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  15.1            3.24e+003    0          
     Persistence Time: 527 hr

Click to predict properties on the Chemicalize site


Advertisement