ChemSpider 2D Image | (3E)-3,4-Dimethyl-3-heptene | C9H18

(3E)-3,4-Dimethyl-3-heptene

  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID2300363

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3,4-Dimethyl-3-hepten [German] [ACD/IUPAC Name]
(3E)-3,4-Dimethyl-3-heptene [ACD/IUPAC Name]
(3E)-3,4-Diméthyl-3-heptène [French] [ACD/IUPAC Name]
3-Heptene, 3,4-dimethyl-, (3E)- [ACD/Index Name]
(E)-3-Heptene, 3,4-dimethyl-
3074-67-7 [RN]
3-HEPTENE,3,4-DIMETHYL-

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

Density: 0.7±0.1 g/cm3
Boiling Point: 146.8±7.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.8±0.8 kJ/mol
Flash Point: 31.5±13.0 °C
Index of Refraction: 1.424
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1277.21
ACD/KOC (pH 5.5): 5821.86
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1277.21
ACD/KOC (pH 7.4): 5821.86
Polar Surface Area: 0 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 170.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.902
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E+000  atm-m3/mole
   Group Method:   1.38E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.117E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  1.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.7714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4865
   Biowin6 (MITI Non-Linear Model):   0.5615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5958
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3014
     BioHC Half-Life (days)     :   2.0019

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E+003 Pa (8.27 mm Hg)
  Log Koa (Koawin est  ): 2.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-009 
       Octanol/air (Koa) model:  1.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.83E-008 
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  1.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8382 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.7
      Log Koc:  2.867 

 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 = 2.887 (BCF = 771.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.38 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.147  hours
    Half-Life from Model Lake :      106.7  hours   (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    38.74  percent
    Total to Air:               61.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           0.208        1000       
   Water     50.9            360          1000       
   Soil      21.2            720          1000       
   Sediment  27.7            3.24e+003    0          
     Persistence Time: 120 hr

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