ChemSpider 2D Image | (3E)-3-Tridecen-1-yne | C13H22

(3E)-3-Tridecen-1-yne

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID4515832

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Tridecen-1-in [German] [ACD/IUPAC Name]
(3E)-3-Tridecen-1-yne [ACD/IUPAC Name]
(3E)-3-Tridécén-1-yne [French] [ACD/IUPAC Name]
3-Tridecen-1-yne, (3E)- [ACD/Index Name]
3-Tridecen-1-yne, (E)-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 234.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.2±0.8 kJ/mol
Flash Point: 88.6±12.9 °C
Index of Refraction: 1.458
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13565.66
ACD/KOC (pH 5.5): 31592.90
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13565.66
ACD/KOC (pH 7.4): 31592.90
Polar Surface Area: 0 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 220.5±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0848  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2046
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.725E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  1.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7711
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5898
   Biowin6 (MITI Non-Linear Model):   0.7089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4997
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9108
     BioHC Half-Life (days)     :   8.1435

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.8 Pa (0.081 mm Hg)
  Log Koa (Koawin est  ): 4.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-007 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-005 
       Mackay model           :  2.22E-005 
       Octanol/air (Koa) model:  9.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2132 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.0932 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.282 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): 1.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 2.719 (BCF = 523.7)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.292 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.365  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.07  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    60.51  percent
    Total to Air:               38.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.302           2.69         1000       
   Water     9.18            360          1000       
   Soil      45.7            720          1000       
   Sediment  44.8            3.24e+003    0          
     Persistence Time: 616 hr

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