ChemSpider 2D Image | 4-Isopropyl-3-isopropylidene-2,5-dimethyl-1,4-hexadiene | C14H24

4-Isopropyl-3-isopropylidene-2,5-dimethyl-1,4-hexadiene

  • Molecular FormulaC14H24
  • Average mass192.340 Da
  • Monoisotopic mass192.187805 Da
  • ChemSpider ID126313

More details:

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

1,4-Hexadiene, 2,5-dimethyl-4-(1-methylethyl)-3-(1-methylethylidene)- [ACD/Index Name]
4-Isopropyl-3-isopropyliden-2,5-dimethyl-1,4-hexadien [German] [ACD/IUPAC Name]
4-Isopropyl-3-isopropylidene-2,5-dimethyl-1,4-hexadiene [ACD/IUPAC Name]
4-Isopropyl-3-isopropylidène-2,5-diméthyl-1,4-hexadiène [French] [ACD/IUPAC Name]
2,5-DIMETHYL-4-PROP-1-EN-2-YL-3-PROP-1-EN-2-YLIDENE-HEXA-1,4-DIENE
54580-22-2 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 263.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.1±0.8 kJ/mol
Flash Point: 103.2±13.0 °C
Index of Refraction: 1.459
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22080.70
ACD/KOC (pH 5.5): 44774.43
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22080.70
ACD/KOC (pH 7.4): 44774.43
Polar Surface Area: 0 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 241.3±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01933
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.011E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  2.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1045
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0338
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.0893
     BioHC Half-Life (days)     :   1.2283

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28.5 Pa (0.214 mm Hg)
  Log Koa (Koawin est  ): 4.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  1.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-006 
       Mackay model           :  8.41E-006 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.3046 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.088 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   270.505615 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      6.101 Min
   Fraction sorbed to airborne particulates (phi): 6.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9238
      Log Koc:  3.966 

 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 = 4.581 (BCF = 3.807e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.57 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.416  hours
    Half-Life from Model Lake :      131.7  hours   (5.489 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.17  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    64.10  percent
    Total to Air:               34.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00486         0.0914       1000       
   Water     4.49            360          1000       
   Soil      27.8            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

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