ChemSpider 2D Image | IN00504 | C11H8O2

IN00504

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID4444586
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Décène-4,6,8-triynoate de méthyle [French] [ACD/IUPAC Name]
(E)-2-Decene-4,6,8-triynoic acid methyl ester
2-Decene-4,6,8-triynoic acid, methyl ester [ACD/Index Name]
2-Decene-4,6,8-triynoic acid, methyl ester, (2E)- [ACD/Index Name]
2-Decene-4,6,8-triynoic acid, methyl ester, (E)-
692-94-4 [RN]
Dehydromatricaria ester
IN00504
Methyl (2E)-2-decene-4,6,8-triynoate [ACD/IUPAC Name]
Methyl-(2E)-2-decen-4,6,8-triinoat [German] [ACD/IUPAC Name]
More...

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

C08446 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 262.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 103.7±25.3 °C
Index of Refraction: 1.534
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.15
ACD/KOC (pH 5.5): 1078.55
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.15
ACD/KOC (pH 7.4): 1078.55
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 157.1±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) =  3.01
    Log Kow (Exper. database match) =  3.85
       Exper. Ref:  McLachlan,D et al. (1986)
    Log Kow (Exper. database match) =  2.42
       Exper. Ref:  McLachlan,D et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00168  (Modified Grain method)
    Subcooled liquid VP: 0.00816 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):  515
       log Kow used: 2.42 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  510.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.390E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (exp database)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5568
   Biowin6 (MITI Non-Linear Model):   0.5242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7017
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.09 Pa (0.00816 mm Hg)
  Log Koa (Koawin est  ): 5.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-006 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-005 
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5806 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.0386 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.940 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.917 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.096500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.184000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.876 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.228 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.163 (BCF = 14.57)
       log Kow used: 2.42 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.31  hours   (2.68 days)
    Half-Life from Model Lake :      811.6  hours   (33.82 days)

 Removal In Wastewater Treatment:
    Total removal:               3.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.77  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           1.87         1000       
   Water     27.7            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 428 hr




                    

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