ChemSpider 2D Image | (3Z)-14-Methyl-3-docosen-1-yne | C23H42

(3Z)-14-Methyl-3-docosen-1-yne

  • Molecular FormulaC23H42
  • Average mass318.580 Da
  • Monoisotopic mass318.328644 Da
  • ChemSpider ID8957167

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-14-Methyl-3-docosen-1-in [German] [ACD/IUPAC Name]
(3Z)-14-Methyl-3-docosen-1-yne [ACD/IUPAC Name]
(3Z)-14-Méthyl-3-docosén-1-yne [French] [ACD/IUPAC Name]
3-Docosen-1-yne, 14-methyl-, (3Z)- [ACD/Index Name]
14-methyldocosa-3-en-1-yne

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

Density: 0.8±0.1 g/cm3
Boiling Point: 397.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.3±0.8 kJ/mol
Flash Point: 195.3±13.4 °C
Index of Refraction: 1.464
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 11.32
ACD/LogD (pH 5.5): 9.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3912655.50
ACD/LogD (pH 7.4): 9.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3912655.50
Polar Surface Area: 0 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 385.9±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) =  10.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 9.72E-005 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):  2.573e-006
       log Kow used: 10.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9433e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.58  (KowWin est)
  Log Kaw used:  2.307  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7043
   Biowin2 (Non-Linear Model)     :   0.5814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5175
   Biowin6 (MITI Non-Linear Model):   0.5489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4622
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6361
     BioHC Half-Life (days)     :  43.2638

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.013 Pa (9.72E-005 mm Hg)
  Log Koa (Koawin est  ): 8.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  4.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00829 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.00367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6199 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 114.4999 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.121 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.326E+006
      Log Koc:  6.636 

 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: 10.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.96 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.822  hours
    Half-Life from Model Lake :      169.5  hours   (7.064 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0876          2.33         1000       
   Water     3.74            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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