ChemSpider 2D Image | 2-[(1E)-1-Nonene-3,5,7-triyn-1-yl]furan | C13H8O

2-[(1E)-1-Nonene-3,5,7-triyn-1-yl]furan

  • Molecular FormulaC13H8O
  • Average mass180.202 Da
  • Monoisotopic mass180.057510 Da
  • ChemSpider ID9621539

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1E)-1-Nonen-3,5,7-triin-1-yl]furan [German] [ACD/IUPAC Name]
2-[(1E)-1-Nonene-3,5,7-triyn-1-yl]furan [ACD/IUPAC Name]
2-[(1E)-1-Nonène-3,5,7-triyn-1-yl]furane [French] [ACD/IUPAC Name]
Furan, 2-[(1E)-1-nonene-3,5,7-triyn-1-yl]- [ACD/Index Name]
2-(NON-1-EN-3,5,7-TRIYN-1-YL)FURAN
2-[(1E)-NON-1-EN-3,5,7-TRIYN-1-YL]FURAN

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

Density: 1.1±0.1 g/cm3
Boiling Point: 291.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 132.9±14.7 °C
Index of Refraction: 1.610
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3325.33
ACD/KOC (pH 5.5): 11548.45
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3325.33
ACD/KOC (pH 7.4): 11548.45
Polar Surface Area: 13 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 162.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0004  (Modified Grain method)
    Subcooled liquid VP: 0.00289 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):  7.232
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.628 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -1.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2135
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3232
 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):  0.385 Pa (0.00289 mm Hg)
  Log Koa (Koawin est  ): 6.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-006 
       Octanol/air (Koa) model:  5.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000281 
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  4.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.0973 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 231.9773 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.578 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.553 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.059000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.109000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.082 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.041 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.038E+004
      Log Koc:  4.309 

 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 = 2.799 (BCF = 629.3)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000364 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.529  hours
    Half-Life from Model Lake :      151.1  hours   (6.294 days)

 Removal In Wastewater Treatment:
    Total removal:              61.78  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    55.48  percent
    Total to Air:                5.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.11         1000       
   Water     16.5            360          1000       
   Soil      76.4            720          1000       
   Sediment  6.9             3.24e+003    0          
     Persistence Time: 451 hr

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