ChemSpider 2D Image | Tetracyclo[4.2.1.0~1,6~.0~2,5~]non-2(5)-ene | C9H10

Tetracyclo[4.2.1.01,6.02,5]non-2(5)-ene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID125739

More details:

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

Tetracyclo[4.2.1.01,6.02,5]non-2(5)-en [German] [ACD/IUPAC Name]
Tetracyclo[4.2.1.01,6.02,5]non-2(5)-ene [ACD/Index Name] [ACD/IUPAC Name]
Tétracyclo[4.2.1.01,6.02,5]non-2(5)-ène [French] [ACD/IUPAC Name]
41487-78-9 [RN]
Tricyclo(4.2.1.0(2,5))non-2(5)-ene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 201.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.0±0.8 kJ/mol
Flash Point: 46.0±13.0 °C
Index of Refraction: 1.650
Molar Refractivity: 35.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.65
ACD/KOC (pH 5.5): 458.30
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.65
ACD/KOC (pH 7.4): 458.30
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 96.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28  (Modified Grain method)
    Subcooled liquid VP: 8.74 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):  22.64
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.736E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3229
   Biowin2 (Non-Linear Model)     :   0.1062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6508
   Biowin6 (MITI Non-Linear Model):   0.8102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1404
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3510
     BioHC Half-Life (days)     : 2243.9172

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E+003 Pa (8.74 mm Hg)
  Log Koa (Koawin est  ): 3.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-009 
       Octanol/air (Koa) model:  1.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-008 
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  8.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4977 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  908.9
      Log Koc:  2.959 

 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 = 2.106 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.0244 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :        104  hours   (4.333 days)

 Removal In Wastewater Treatment:
    Total removal:              91.16  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     9.80  percent
    Total to Air:               81.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.76            1.41         1000       
   Water     37              900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  3.73            8.1e+003     0          
     Persistence Time: 213 hr

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