ChemSpider 2D Image | 1,2-Cycloundecadiene | C11H18

1,2-Cycloundecadiene

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID21375195

More details:

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

1,2-Cycloundecadien [German] [ACD/IUPAC Name]
1,2-Cycloundecadiene [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cycloundécadiène [French] [ACD/IUPAC Name]
7129-72-8 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 228.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.6±0.8 kJ/mol
Flash Point: 75.0±13.0 °C
Index of Refraction: 1.463
Molar Refractivity: 50.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3048.38
ACD/KOC (pH 5.5): 10851.54
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3048.38
ACD/KOC (pH 7.4): 10851.54
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 19.9±5.0 dyne/cm
Molar Volume: 184.6±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.294  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6432
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  1.175  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4353
   Biowin6 (MITI Non-Linear Model):   0.5342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2711
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1866
     BioHC Half-Life (days)     :  15.3689

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  36.3 Pa (0.272 mm Hg)
  Log Koa (Koawin est  ): 4.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-008 
       Octanol/air (Koa) model:  3.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-006 
       Mackay model           :  6.62E-006 
       Octanol/air (Koa) model:  2.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7759 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 4.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1915
      Log Koc:  3.282 

 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 = 3.388 (BCF = 2441)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.366 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.253  hours
    Half-Life from Model Lake :      116.5  hours   (4.852 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.47  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    54.45  percent
    Total to Air:               44.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.753           3.48         1000       
   Water     15.3            360          1000       
   Soil      50.6            720          1000       
   Sediment  33.4            3.24e+003    0          
     Persistence Time: 387 hr

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