ChemSpider 2D Image | (3Z,23Z)-11-Methyl-3,23-hexacosadiene-1,25-diyne | C27H44

(3Z,23Z)-11-Methyl-3,23-hexacosadiene-1,25-diyne

  • Molecular FormulaC27H44
  • Average mass368.638 Da
  • Monoisotopic mass368.344299 Da
  • ChemSpider ID8936882

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,23Z)-11-Methyl-3,23-hexacosadien-1,25-diin [German] [ACD/IUPAC Name]
(3Z,23Z)-11-Methyl-3,23-hexacosadiene-1,25-diyne [ACD/IUPAC Name]
(3Z,23Z)-11-Méthyl-3,23-hexacosadiène-1,25-diyne [French] [ACD/IUPAC Name]
3,23-Hexacosadiene-1,25-diyne, 11-methyl-, (3Z,23Z)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 454.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.7±0.8 kJ/mol
Flash Point: 231.7±15.4 °C
Index of Refraction: 1.484
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 11.98
ACD/LogD (pH 5.5): 9.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5265132.50
ACD/LogD (pH 7.4): 9.82
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5265132.50
Polar Surface Area: 0 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 429.4±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) =  11.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-007  (Modified Grain method)
    Subcooled liquid VP: 5.47E-006 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):  1.881e-007
       log Kow used: 11.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6865e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.066E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.55  (KowWin est)
  Log Kaw used:  1.921  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5720
   Biowin2 (Non-Linear Model)     :   0.0974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.3139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7384
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7861
     BioHC Half-Life (days)     :  61.1125

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000729 Pa (5.47E-006 mm Hg)
  Log Koa (Koawin est  ): 9.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00411 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.0771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.1357 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 204.8957 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.143500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.281000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.002 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.058 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.006E+007
      Log Koc:  7.699 

 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: 11.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.04 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.96  hours
    Half-Life from Model Lake :      182.4  hours   (7.599 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0198          1.31         1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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