ChemSpider 2D Image | (2R)-Tricyclo[5.2.1.0~2,6~]deca-3,8-diene | C10H12

(2R)-Tricyclo[5.2.1.02,6]deca-3,8-diene

  • Molecular FormulaC10H12
  • Average mass132.202 Da
  • Monoisotopic mass132.093903 Da
  • ChemSpider ID4933978
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

(2R)-Tricyclo[5.2.1.02,6]deca-3,8-dien [German] [ACD/IUPAC Name]
(2R)-Tricyclo[5.2.1.02,6]deca-3,8-diene [ACD/IUPAC Name]
(2R)-Tricyclo[5.2.1.02,6]déca-3,8-diène [French] [ACD/IUPAC Name]
4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-, (3aR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 170.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.8 kJ/mol
Flash Point: 46.8±19.9 °C
Index of Refraction: 1.571
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.24
ACD/KOC (pH 5.5): 1053.54
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.24
ACD/KOC (pH 7.4): 1053.54
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 126.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  170 deg C
    VP  (exp database):  2.29E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 2.69 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.88
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  0.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4328
   Biowin6 (MITI Non-Linear Model):   0.2276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4598
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3313
     BioHC Half-Life (days)     :  21.4435

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  359 Pa (2.69 mm Hg)
  Log Koa (Koawin est  ): 2.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-009 
       Octanol/air (Koa) model:  1.39E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-007 
       Mackay model           :  6.69E-007 
       Octanol/air (Koa) model:  1.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1993 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 4.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1800
      Log Koc:  3.255 

 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 = 1.737 (BCF = 54.57)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0625 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.184  hours
    Half-Life from Model Lake :      109.3  hours   (4.555 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.12  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:               92.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.728           0.521        1000       
   Water     74.9            360          1000       
   Soil      22.6            720          1000       
   Sediment  1.7             3.24e+003    0          
     Persistence Time: 82.2 hr




                    

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