ChemSpider 2D Image | Muscalure | C23H46

Muscalure

  • Molecular FormulaC23H46
  • Average mass322.611 Da
  • Monoisotopic mass322.359955 Da
  • ChemSpider ID4517167
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(9Z)-9-Tricosen [German] [ACD/IUPAC Name]
(9Z)-9-Tricosene [ACD/IUPAC Name]
(9Z)-9-Tricosène [French] [ACD/IUPAC Name]
(9Z)-Tricos-9-en
(9Z)-Tricos-9-ene
248-505-7 [EINECS]
27519-02-4 [RN]
9-Tricosene, (9Z)- [ACD/Index Name]
Muscalure
(Z)-9-tricosene
More...

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

6BSP6HFW73 [DBID]
46449_RIEDEL [DBID]
859885_ALDRICH [DBID]
AI3-35349 [DBID]
BRN 1841622 [DBID]
Caswell No. 883C [DBID]
ENT 35349 [DBID]
EPA Pesticide Chemical Code 103201 [DBID]
UNII:6BSP6HFW73 [DBID]
UNII-6BSP6HFW73 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09615
      Irritant SynQuest 1300-1-37
  • Gas Chromatography
    • Retention Index (Kovats):

      2315 (estimated with error: 39) NIST Spectra mainlib_292019, replib_70967, replib_235627
    • Retention Index (Normal Alkane):

      2271 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 238 C; End time: 25 min; Start time: 2 min; CAS no: 27519024; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Drijfhout, F.P.; Groot, A.T., Close-range attraction in Lygocoris pabulinus (L.), J. Chem. Ecol., 27(6), 2001, 1133-1149.) NIST Spectra nist ri
      2299 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>120C (2min) =>2C/min =>200C (2min) =>3C/min =>320C; CAS no: 27519024; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasar, A.; Ucuncu, O.; Gulec, C.; Inceer, H.; Ayaz, S.; Yayh, N., GC-MS analysis of chloroform extracts in flowers, stems, and roots of Tripleurospermum callosum, Pharm. Biol., 43(2), 2005, 108-112.) NIST Spectra nist ri
      2320 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 238 C; End time: 25 min; Start time: 2 min; CAS no: 27519024; Active phase: Stabilwax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Drijfhout, F.P.; Groot, A.T., Close-range attraction in Lygocoris pabulinus (L.), J. Chem. Ecol., 27(6), 2001, 1133-1149.) NIST Spectra nist ri
    • Retention Index (Linear):

      2271 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 27519024; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J.; Sieben, S.; Schricker, B., Role of cuticular lipids in nestmate recognition of the European hornet Vespa crabro L. (Hymenoptera, Vespidae), Insectes Soc., 45, 1998, 169-179.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 399.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.5±0.8 kJ/mol
Flash Point: 208.8±9.7 °C
Index of Refraction: 1.453
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 12.46
ACD/LogD (pH 5.5): 11.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 401.8±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) =  11.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-005  (Modified Grain method)
    MP  (exp database):  < 0 deg C
    BP  (exp database):  378 deg C
    VP  (exp database):  3.53E-05 mm Hg at 27 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.622e-007
       log Kow used: 11.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.3 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2262e-007 mg/L
    Wat Sol (Exper. database match) =  0.30
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E+001  atm-m3/mole
   Group Method:   1.58E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.823E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.42  (KowWin est)
  Log Kaw used:  3.330  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.8923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7044
   Biowin6 (MITI Non-Linear Model):   0.8128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3882
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5443
     BioHC Half-Life (days)     :  35.0224

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 8.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  3.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.00241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5256 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.1256 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.424 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.926E+006
      Log Koc:  6.693 

 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: 11.42 (estimated)

 Volatilization from Water:
    Henry LC:  52.3 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.833  hours
    Half-Life from Model Lake :      170.6  hours   (7.108 days)

 Removal In Wastewater Treatment:
    Total removal:              94.06  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.048           1.26         1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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