ChemSpider 2D Image | METHYLCYCLOPENTADIENE DIMER | C12H16

METHYLCYCLOPENTADIENE DIMER

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID2680619

More details:

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

2,5-Dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene
26472-00-4 [RN]
4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-2,5-dimethyl- [ACD/Index Name]
4,9-Dimethyltricyclo[5.2.1.02,6]deca-3,8-dien [German] [ACD/IUPAC Name]
4,9-Dimethyltricyclo[5.2.1.02,6]deca-3,8-diene [ACD/IUPAC Name]
4,9-Diméthyltricyclo[5.2.1.02,6]déca-3,8-diène [French] [ACD/IUPAC Name]
METHYLCYCLOPENTADIENE DIMER
2,5-Dimethyldicyclopentadiene
3a,4,7,7a-Tetrahydrodimethyl-4,7-methano-1H-indene
3A,4,7,7A-TETRAHYDRODIMETHYL-4,7-METHANOINDENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

129828_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 223.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.1±0.8 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.540
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.94
ACD/KOC (pH 5.5): 5673.39
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1231.94
ACD/KOC (pH 7.4): 5673.39
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 162.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.566
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.6755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.1141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4477
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1508
     BioHC Half-Life (days)     :  14.1518

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  33.5 Pa (0.251 mm Hg)
  Log Koa (Koawin est  ): 3.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  7.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-006 
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  5.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.4713 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4820
      Log Koc:  3.683 

 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 = 2.580 (BCF = 380)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.297  hours
    Half-Life from Model Lake :      120.3  hours   (5.012 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    25.60  percent
    Total to Air:               72.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           0.261        1000       
   Water     40.7            360          1000       
   Soil      49.9            720          1000       
   Sediment  9.16            3.24e+003    0          
     Persistence Time: 150 hr

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