ChemSpider 2D Image | (3E)-Hex-3-en-1-yne | C6H8

(3E)-Hex-3-en-1-yne

  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID4518912

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-Hex-3-en-1-yne
(3E)-3-Hexen-1-in [German] [ACD/IUPAC Name]
(3E)-3-Hexen-1-yne [ACD/IUPAC Name]
(3E)-3-Hexén-1-yne [French] [ACD/IUPAC Name]
220-547-0 [EINECS]
2807-09-2 [RN]
3-Hexen-1-yne [ACD/Index Name] [ACD/IUPAC Name]
3-Hexen-1-yne, (3E)- [ACD/Index Name]
3-Hexen-1-yne, (E)-
(E)-hex-3-en-1-yne
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 67.9±9.0 °C at 760 mmHg
Vapour Pressure: 154.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±0.8 kJ/mol
Flash Point: -20.3±12.9 °C
Index of Refraction: 1.441
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.66
ACD/KOC (pH 5.5): 393.92
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.66
ACD/KOC (pH 7.4): 393.92
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 105.0±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  70.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  411.2
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  999.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  0.216  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3204  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.6722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3177
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4460
     BioHC Half-Life (days)     :   2.7926

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.07E+003 Pa (68 mm Hg)
  Log Koa (Koawin est  ): 2.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-010 
       Octanol/air (Koa) model:  2.98E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-008 
       Mackay model           :  2.65E-008 
       Octanol/air (Koa) model:  2.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3713 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.2513 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.422 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.072 (BCF = 11.81)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.0402 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9265  hours   (55.59 min)
    Half-Life from Model Lake :      85.17  hours   (3.549 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.83  percent
    Total to Air:               93.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.61            3            1000       
   Water     85.1            208          1000       
   Soil      8.91            416          1000       
   Sediment  0.383           1.87e+003    0          
     Persistence Time: 57.6 hr

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