ChemSpider 2D Image | Cyclooctyne | C8H12


  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID120907

More details:

Featured data source

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

Cyclooctyne [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclooctin [German] [ACD/IUPAC Name]
Cyclooctyne [French] [ACD/Index Name] [ACD/IUPAC Name]
1781-78-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 155.4±7.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.8 kJ/mol
Flash Point: 34.7±12.3 °C
Index of Refraction: 1.472
Molar Refractivity: 35.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.40
ACD/KOC (pH 5.5): 804.26
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.40
ACD/KOC (pH 7.4): 804.26
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 32.1±5.0 dyne/cm
Molar Volume: 125.2±5.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  36.79
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  540.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-002  atm-m3/mole
   Group Method:   4.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.749E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -0.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5087
   Biowin6 (MITI Non-Linear Model):   0.6946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7434
     BioHC Half-Life (days)     :  55.3803

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  553 Pa (4.15 mm Hg)
  Log Koa (Koawin est  ): 3.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-009 
       Octanol/air (Koa) model:  1.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-007 
       Mackay model           :  4.34E-007 
       Octanol/air (Koa) model:  9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9498 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 1.951 (BCF = 89.26)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.198  hours
    Half-Life from Model Lake :      100.3  hours   (4.178 days)

 Removal In Wastewater Treatment:
    Total removal:              66.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     8.16  percent
    Total to Air:               58.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.15            7.34         1000       
   Water     23              360          1000       
   Soil      74              720          1000       
   Sediment  0.902           3.24e+003    0          
     Persistence Time: 276 hr


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