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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

802 (estimated with error: 39) NIST Spectra mainlib_113485

Retention Index (Normal Alkane):

793 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 40C(2min) => 2C/min =>200C =>15C/min =>250C (30min); CAS no: 7300030; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L., Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE), Food Chem., 101, 2007, 1279-1284.) NIST Spectra nist ri

787.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 7300030; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri

794.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 7300030; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri

784 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7300030; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097.) NIST Spectra nist ri

Retention Index (Linear):

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

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):  18.2  (Mean VP of Antoine & Grain methods)

 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]:  2.808E-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)         :   0.8026
   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)    :   0.5340
   Biowin6 (MITI Non-Linear Model):   0.6596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2841
 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):  2.28E+003 Pa (17.1 mm Hg)
  Log Koa (Koawin est  ): 2.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  8.77E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-008 
       Mackay model           :  1.05E-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): 7.64E-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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More details:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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