ChemSpider 2D Image | (2E)-3,4,4-Trimethylpent-2-ene | C8H16

(2E)-3,4,4-Trimethylpent-2-ene

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID4512643

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3,4,4-Trimethylpent-2-ene
(2E)-3,4,4-Trimethyl-2-penten [German] [ACD/IUPAC Name]
(2E)-3,4,4-Trimethyl-2-pentene [ACD/IUPAC Name]
(2E)-3,4,4-Triméthyl-2-pentène [French] [ACD/IUPAC Name]
(2E)-3,4,4-trimethyl-2-pentene|3,4,4-TRIMETHYL-2-PENTENE
2-Pentene, 3,4,4-trimethyl- [ACD/Index Name]
2-Pentene, 3,4,4-trimethyl-, (2E)- [ACD/Index Name]
3,4,4-TRIMETHYL-2-PENTENE, (2E)-
3,4,4-Trimethylpent-2-ene
39761-57-4 [RN]
More...

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

HSDB 5714 [DBID]
NSC 73944 [DBID]
NSC73944 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 108.8±7.0 °C at 760 mmHg
Vapour Pressure: 29.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.3±0.8 kJ/mol
Flash Point: 3.1±14.8 °C
Index of Refraction: 1.420
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.25
ACD/KOC (pH 5.5): 3001.84
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.25
ACD/KOC (pH 7.4): 3001.84
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 154.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  112 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.91
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  1.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.4236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4542
   Biowin6 (MITI Non-Linear Model):   0.4528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0305
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6732
     BioHC Half-Life (days)     :   4.7123

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31E+003 Pa (24.8 mm Hg)
  Log Koa (Koawin est  ): 2.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-010 
       Octanol/air (Koa) model:  6.81E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-008 
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  5.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6738 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 5.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.3
      Log Koc:  2.475 

 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 = 2.380 (BCF = 240)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.881 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.75  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.19  percent
    Total to Air:               82.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            1.64         1000       
   Water     72.1            900          1000       
   Soil      9               1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 108 hr

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