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ChemSpider 2D Image | 1-Tridecen-6-yne | C13H22

1-Tridecen-6-yne

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID8806713

More details:






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

1-Tridecen-6-in [German] [ACD/IUPAC Name]
1-Tridecen-6-yne [ACD/Index Name] [ACD/IUPAC Name]
1-Tridécén-6-yne [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 237.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.5±0.8 kJ/mol
Flash Point: 90.1±15.6 °C
Index of Refraction: 1.454
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6536.21
ACD/KOC (pH 5.5): 18732.75
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6536.21
ACD/KOC (pH 7.4): 18732.75
Polar Surface Area: 0 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 221.5±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0612  (Modified Grain method)
    Subcooled liquid VP: 0.0817 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):  0.1569
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-001  atm-m3/mole
   Group Method:   6.89E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  0.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.246
      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)    :   0.5959
   Biowin6 (MITI Non-Linear Model):   0.7148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4261
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9042
     BioHC Half-Life (days)     :   8.0200

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.9 Pa (0.0817 mm Hg)
  Log Koa (Koawin est  ): 5.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-007 
       Octanol/air (Koa) model:  4.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.95E-006 
       Mackay model           :  2.2E-005 
       Octanol/air (Koa) model:  3.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7148 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 1.6E-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 = 2.823 (BCF = 665.1)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.374  hours
    Half-Life from Model Lake :        127  hours   (5.29 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.76  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    70.45  percent
    Total to Air:               25.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.285           3.43         1000       
   Water     7.66            360          1000       
   Soil      45.9            720          1000       
   Sediment  46.1            3.24e+003    0          
     Persistence Time: 725 hr




                    

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