ChemSpider 2D Image | 5-(3-Buten-1-yl)-1,2,3,4,5-pentapropyl-1,3-cyclopentadiene | C24H42

5-(3-Buten-1-yl)-1,2,3,4,5-pentapropyl-1,3-cyclopentadiene

  • Molecular FormulaC24H42
  • Average mass330.590 Da
  • Monoisotopic mass330.328644 Da
  • ChemSpider ID9898941

More details:

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

1,3-Cyclopentadiene, 5-(3-buten-1-yl)-1,2,3,4,5-pentapropyl- [ACD/Index Name]
5-(3-Buten-1-yl)-1,2,3,4,5-pentapropyl-1,3-cyclopentadien [German] [ACD/IUPAC Name]
5-(3-Buten-1-yl)-1,2,3,4,5-pentapropyl-1,3-cyclopentadiene [ACD/IUPAC Name]
5-(3-Butén-1-yl)-1,2,3,4,5-pentapropyl-1,3-cyclopentadiène [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 400.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.6±0.8 kJ/mol
Flash Point: 194.8±14.4 °C
Index of Refraction: 1.461
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 11.61
ACD/LogD (pH 5.5): 9.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4296528.50
ACD/LogD (pH 7.4): 9.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4296528.50
Polar Surface Area: 0 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 401.8±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) =  11.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-006  (Modified Grain method)
    Subcooled liquid VP: 6.68E-005 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):  3.14e-007
       log Kow used: 11.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8976e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.617E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.56  (KowWin est)
  Log Kaw used:  2.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4062
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4098
   Biowin6 (MITI Non-Linear Model):   0.2171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1953
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4568
     BioHC Half-Life (days)     :  28.6268

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00891 Pa (6.68E-005 mm Hg)
  Log Koa (Koawin est  ): 8.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.00864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.4507 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.673 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1447.100586 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.140 Min
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.657E+006
      Log Koc:  6.823 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.56 (estimated)

 Volatilization from Water:
    Henry LC:  20 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.855  hours
    Half-Life from Model Lake :      172.7  hours   (7.196 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000287        0.0185       1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement