ChemSpider 2D Image | 1,3-Diisopropyl-1,3-cyclopentadiene | C11H18

1,3-Diisopropyl-1,3-cyclopentadiene

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID497486

More details:

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

1,3-Cyclopentadiene, 1,3-bis(1-methylethyl)- [ACD/Index Name]
1,3-Diisopropyl-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1,3-Diisopropyl-1,3-cyclopentadiene [ACD/IUPAC Name]
1,3-Diisopropyl-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
1,3-Cyclopentadiene, 1,3-bis(1-methylethyl)- (9CI)
1,3-Cyclopentadiene,1,3-bis(1-methylethyl)-(9CI)
1,3-CYCLOPENTADIENE,1,3-BIS(ISOPROPYL)-
1,3-diisopropylcyclopenta-1,3-diene
123278-27-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 190.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.9±0.8 kJ/mol
Flash Point: 56.1±13.0 °C
Index of Refraction: 1.481
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1365.77
ACD/KOC (pH 5.5): 6108.04
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1365.77
ACD/KOC (pH 7.4): 6108.04
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 175.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8506
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  1.297  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1975
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0810
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7597
     BioHC Half-Life (days)     :   5.7504

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  195 Pa (1.46 mm Hg)
  Log Koa (Koawin est  ): 3.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-008 
       Octanol/air (Koa) model:  1.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-007 
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  1.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.1469 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.045 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): 8.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 3.278 (BCF = 1898)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.485 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.252  hours
    Half-Life from Model Lake :      116.4  hours   (4.852 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.62  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    51.84  percent
    Total to Air:               47.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0085          0.0267       1000       
   Water     19.8            360          1000       
   Soil      47.7            720          1000       
   Sediment  32.5            3.24e+003    0          
     Persistence Time: 301 hr

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