ChemSpider 2D Image | Z-1-Methoxy-3-hexene | C7H14O

Z-1-Methoxy-3-hexene

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID4516423

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-1-Methoxy-3-hexen [German] [ACD/IUPAC Name]
(3Z)-1-Methoxy-3-hexene [ACD/IUPAC Name]
(3Z)-1-Méthoxy-3-hexène [French] [ACD/IUPAC Name]
(3Z)-1-Methoxyhex-3-ene
(3Z)-Hex-3-en-1-yl methyl ether
274-449-8 [EINECS]
3-Hexene, 1-methoxy-, (3Z)- [ACD/Index Name]
3-Hexene, 1-methoxy-, (Z)-
70220-06-3 [RN]
Z-1-Methoxy-3-hexene
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 121.2±19.0 °C at 760 mmHg
Vapour Pressure: 17.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 13.0±9.0 °C
Index of Refraction: 1.418
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.79
ACD/KOC (pH 5.5): 423.24
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.79
ACD/KOC (pH 7.4): 423.24
Polar Surface Area: 9 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 144.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1126
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3968.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-003  atm-m3/mole
   Group Method:   7.05E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -0.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4543
   Biowin2 (Non-Linear Model)     :   0.4505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2365  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5353
   Biowin6 (MITI Non-Linear Model):   0.6240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0329
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.67E+003 Pa (12.5 mm Hg)
  Log Koa (Koawin est  ): 3.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-009 
       Octanol/air (Koa) model:  3.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-008 
       Mackay model           :  1.44E-007 
       Octanol/air (Koa) model:  3.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6077 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.2077 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.871 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.684 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): 1.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 1.077 (BCF = 11.93)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.978  hours
    Half-Life from Model Lake :      111.2  hours   (4.632 days)

 Removal In Wastewater Treatment:
    Total removal:              25.17  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:               22.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.571           1.35         1000       
   Water     33.6            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 217 hr

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