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

(E)-4-Methylhept-3-ene

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID4516783
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-4-Methylhept-3-ene
(3E)-4-Methyl-3-hepten [German] [ACD/IUPAC Name]
(3E)-4-Methyl-3-heptene [ACD/IUPAC Name]
(3E)-4-Méthyl-3-heptène [French] [ACD/IUPAC Name]
3-Heptene, 4-methyl- [ACD/Index Name]
3-Heptene, 4-methyl-, (3E)- [ACD/Index Name]
3-Heptene, 4-methyl-, trans
(3E)-4-methylhept-3-ene
13714-85-7 [RN]
3-Heptene,4-methyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 120.0±7.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.3±0.8 kJ/mol
Flash Point: 9.2±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: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.90
ACD/KOC (pH 5.5): 3316.49
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.90
ACD/KOC (pH 7.4): 3316.49
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 154.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  121 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.572
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.892 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:   9.30E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  1.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5340
   Biowin6 (MITI Non-Linear Model):   0.6596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6018
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3917
     BioHC Half-Life (days)     :   2.4643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.25E+003 Pa (16.9 mm Hg)
  Log Koa (Koawin est  ): 2.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-009 
       Octanol/air (Koa) model:  8.77E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-008 
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  7.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6022 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.73E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445
      Log Koc:  2.648 

 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 = 2.466 (BCF = 292.3)
       log Kow used: 4.11 (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:        0.07  percent
    Total sludge adsorption:    20.43  percent
    Total to Air:               79.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.72            0.522        1000       
   Water     73.1            360          1000       
   Soil      14.4            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 83.8 hr




                    

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