ChemSpider 2D Image | 1,2,3,4-Tetramethylcyclopentadiene | C9H14

1,2,3,4-Tetramethylcyclopentadiene

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID121802

More details:

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

1,2,3,4-Tetramethyl-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1,2,3,4-Tetramethyl-1,3-cyclopentadiene [ACD/IUPAC Name]
1,2,3,4-Tétraméthyl-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
1,2,3,4-Tetramethylcyclopenta-1,3-diene
1,2,3,4-tetramethyl-cyclopentadiene
1,2,3,4-Tetramethylcyclopentadiene
1,3-Cyclopentadiene, 1,2,3,4-tetramethyl- [ACD/Index Name]
4249-10-9 [RN]
MFCD00145385 [MDL number]
[4249-10-9] [RN]
More...

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

09.10.4249 [DBID]
424471_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 146.8±7.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.8±0.8 kJ/mol
Flash Point: 27.5±13.0 °C
Index of Refraction: 1.470
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.52
ACD/KOC (pH 5.5): 3584.08
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.52
ACD/KOC (pH 7.4): 3584.08
Polar Surface Area: 0 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 147.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.587
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-001  atm-m3/mole
   Group Method:   1.31E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  1.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.3344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3978
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.1910
     BioHC Half-Life (days)     :   1.5524

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  500 Pa (3.75 mm Hg)
  Log Koa (Koawin est  ): 3.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-009 
       Octanol/air (Koa) model:  4.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-007 
       Mackay model           :  4.8E-007 
       Octanol/air (Koa) model:  3.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.1418 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.932 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 2.722 (BCF = 526.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0131 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.177  hours
    Half-Life from Model Lake :      105.5  hours   (4.398 days)

 Removal In Wastewater Treatment:
    Total removal:              88.68  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    36.33  percent
    Total to Air:               52.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00557         0.0265       1000       
   Water     16.7            360          1000       
   Soil      77.7            720          1000       
   Sediment  5.59            3.24e+003    0          
     Persistence Time: 370 hr

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