ChemSpider 2D Image | 1,2-Cyclotridecadiene | C13H22

1,2-Cyclotridecadiene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID9031345

More details:

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

1,2-Cyclotridecadien [German] [ACD/IUPAC Name]
1,2-Cyclotridecadiene [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cyclotridécadiène [French] [ACD/IUPAC Name]
[R,(+)]-1,2-Cyclotridecadiene
18526-51-7 [RN]
5601-67-2 [RN]
cyclotrideca-1,2-diene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 270.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 102.0±13.0 °C
Index of Refraction: 1.465
Molar Refractivity: 60.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8556.65
ACD/KOC (pH 5.5): 22716.07
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8556.65
ACD/KOC (pH 7.4): 22716.07
Polar Surface Area: 0 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 21.8±5.0 dyne/cm
Molar Volume: 217.5±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06913
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  1.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8051  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3913
   Biowin6 (MITI Non-Linear Model):   0.4502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5111
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3642
     BioHC Half-Life (days)     :  23.1303

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.24 Pa (0.0393 mm Hg)
  Log Koa (Koawin est  ): 4.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-007 
       Octanol/air (Koa) model:  1.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-005 
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  1.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6020 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.818 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): 3.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 4.144 (BCF = 1.393e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.645 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      126.8  hours   (5.285 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.01  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    63.87  percent
    Total to Air:               34.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.223           3.35         1000       
   Water     5.83            360          1000       
   Soil      34              720          1000       
   Sediment  59.9            3.24e+003    0          
     Persistence Time: 891 hr

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