ChemSpider 2D Image | 3,5,5-Trimethylhept-3-ene | C10H20

3,5,5-Trimethylhept-3-ene

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID4940968

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3,5,5-Trimethyl-3-hepten [German] [ACD/IUPAC Name]
(3E)-3,5,5-Trimethyl-3-heptene [ACD/IUPAC Name]
(3E)-3,5,5-Triméthyl-3-heptène [French] [ACD/IUPAC Name]
3,5,5-Trimethylhept-3-ene
3-Heptene, 3,5,5-trimethyl- [ACD/Index Name]
3-Heptene, 3,5,5-trimethyl-, (3E)- [ACD/Index Name]
(3E)-3,5,5-TRIMETHYLHEPT-3-ENE
2050-82-0 [RN]
3-HEPTENE,3,5,5-TRIMETHYL-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 158.0±7.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 29.4±14.8 °C
Index of Refraction: 1.429
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1904.62
ACD/KOC (pH 5.5): 7749.68
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1904.62
ACD/KOC (pH 7.4): 7749.68
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 187.1±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.348
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.365E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  1.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.3304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4695
   Biowin6 (MITI Non-Linear Model):   0.4650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0824
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8060
     BioHC Half-Life (days)     :   6.3979

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  840 Pa (6.3 mm Hg)
  Log Koa (Koawin est  ): 3.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-009 
       Octanol/air (Koa) model:  3.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-007 
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  2.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7879 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 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): 2.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1058
      Log Koc:  3.024 

 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 = 3.137 (BCF = 1369)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.55 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.88  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    47.55  percent
    Total to Air:               52.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.643           1.62         1000       
   Water     26.1            900          1000       
   Soil      16.2            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 294 hr

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