ChemSpider 2D Image | (3E)-5-Methyl-3-heptene | C8H16

(3E)-5-Methyl-3-heptene

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID4575599

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-Methyl-3-heptene [ACD/IUPAC Name]
(3E)-5-Methyl-3-hepten [German] [ACD/IUPAC Name]
(3E)-5-Méthyl-3-heptène [French] [ACD/IUPAC Name]
(E)-5-Methylhept-3-ene
13172-91-3 [RN]
3-Heptene, 5-methyl-, (3E)- [ACD/Index Name]
5-Methyl-3-heptene [ACD/IUPAC Name]
(3E)-5-METHYLHEPT-3-ENE
(3E)-5-METHYLHEPT-3-ENE|(3E)-5-METHYLHEPT-3-ENE
[13172-91-3] [RN]
More...

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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 115.2±7.0 °C at 760 mmHg
Vapour Pressure: 22.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±0.8 kJ/mol
Flash Point: 11.9±9.2 °C
Index of Refraction: 1.420
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.76
ACD/KOC (pH 5.5): 2360.03
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.76
ACD/KOC (pH 7.4): 2360.03
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 154.6±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.35
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4401
   Biowin6 (MITI Non-Linear Model):   0.5401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0187
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6096
     BioHC Half-Life (days)     :   4.0703

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.17E+003 Pa (23.8 mm Hg)
  Log Koa (Koawin est  ): 2.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-010 
       Octanol/air (Koa) model:  7.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-008 
       Mackay model           :  7.56E-008 
       Octanol/air (Koa) model:  6.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3709 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9709 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.49E-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 = 2.366 (BCF = 232.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.746 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:              99.70  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    16.64  percent
    Total to Air:               82.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            1.41         1000       
   Water     75.6            360          1000       
   Soil      13.2            720          1000       
   Sediment  9.22            3.24e+003    0          
     Persistence Time: 81.1 hr

Click to predict properties on the Chemicalize site


Advertisement