ChemSpider 2D Image | 1-{4-[3-(Cyclopentylmethyl)-2-methyl-3-buten-1-yl]-1,4-cyclopentadien-1-yl}-4-(2-isopropenylpentyl)benzene | C30H42

1-{4-[3-(Cyclopentylmethyl)-2-methyl-3-buten-1-yl]-1,4-cyclopentadien-1-yl}-4-(2-isopropenylpentyl)benzene

  • Molecular FormulaC30H42
  • Average mass402.655 Da
  • Monoisotopic mass402.328644 Da
  • ChemSpider ID9433192

More details:

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

1-{4-[3-(Cyclopentylmethyl)-2-methyl-3-buten-1-yl]-1,4-cyclopentadien-1-yl}-4-(2-isopropenylpentyl)benzene [ACD/IUPAC Name]
1-{4-[3-(Cyclopentylméthyl)-2-méthyl-3-butén-1-yl]-1,4-cyclopentadién-1-yl}-4-(2-isopropénylpentyl)benzène [French] [ACD/IUPAC Name]
1-{4-[3-(Cyclopentylmethyl)-2-methyl-3-buten-1-yl]-1,4-cyclopentadien-1-yl}-4-(2-isopropenylpentyl)benzol [German] [ACD/IUPAC Name]
Benzene, 1-[4-[3-(cyclopentylmethyl)-2-methyl-3-buten-1-yl]-1,4-cyclopentadien-1-yl]-4-[2-(1-methylethenyl)pentyl]- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 503.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 74.4±0.8 kJ/mol
Flash Point: 266.6±18.7 °C
Index of Refraction: 1.532
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 11.37
ACD/LogD (pH 5.5): 9.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5538899.00
ACD/LogD (pH 7.4): 9.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5538899.00
Polar Surface Area: 0 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 426.2±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) =  12.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 3.58E-007 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):  2.48e-008
       log Kow used: 12.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0267e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.97  (KowWin est)
  Log Kaw used:  0.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6105
   Biowin2 (Non-Linear Model)     :   0.1060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2345  (months      )
   Biowin4 (Primary Survey Model) :   3.1983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2629
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1356
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7394
     BioHC Half-Life (days)     :  54.8735

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 385.6808 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.968 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2671.754883 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.043E+008
      Log Koc:  8.310 

 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: 12.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.207 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.053  hours
    Half-Life from Model Lake :      190.7  hours   (7.944 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000104        0.0101       1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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