ChemSpider 2D Image | (4Z)-4-Heptene-2,6-diyn-1-ol | C7H6O

(4Z)-4-Heptene-2,6-diyn-1-ol

  • Molecular FormulaC7H6O
  • Average mass106.122 Da
  • Monoisotopic mass106.041862 Da
  • ChemSpider ID9030688

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-Hepten-2,6-diin-1-ol [German] [ACD/IUPAC Name]
(4Z)-4-Heptene-2,6-diyn-1-ol [ACD/IUPAC Name]
(4Z)-4-Heptène-2,6-diyn-1-ol [French] [ACD/IUPAC Name]
4-Heptene-2,6-diyn-1-ol, (4Z)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 167.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 66.2±16.2 °C
Index of Refraction: 1.536
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.58
ACD/KOC (pH 5.5): 188.38
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.58
ACD/KOC (pH 7.4): 188.38
Polar Surface Area: 20 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 102.3±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0351  (Modified Grain method)
    Subcooled liquid VP: 0.0405 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.087e+005
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8558
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8241  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6194
   Biowin6 (MITI Non-Linear Model):   0.7216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8478
 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):  5.4 Pa (0.0405 mm Hg)
  Log Koa (Koawin est  ): 5.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-007 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-005 
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6250 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.4690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.006 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.093500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.181000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.257 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.331 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.33
      Log Koc:  1.185 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4076  hours   (169.9 days)
    Half-Life from Model Lake : 4.456E+004  hours   (1857 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           2            1000       
   Water     45.7            360          1000       
   Soil      54              720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 357 hr

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