ChemSpider 2D Image | (5E)-1,5-Heptadien-3-yne | C7H8

(5E)-1,5-Heptadien-3-yne

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID4519677
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-1,5-Heptadien-3-yne [ACD/IUPAC Name]
(5E)-1,5-Heptadien-3-in [German] [ACD/IUPAC Name]
(5E)-1,5-Heptadién-3-yne [French] [ACD/IUPAC Name]
1,5-Heptadien-3-yne [ACD/Index Name] [ACD/IUPAC Name]
1,5-Heptadien-3-yne, (5E)- [ACD/Index Name]
2-methyldivinylacetylene
3511-27-1 [RN]
55712-06-6 [RN]
5DT9MH8I8L
Hepta-1,5-dien-3-yne
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 103.3±9.0 °C at 760 mmHg
Vapour Pressure: 37.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±0.8 kJ/mol
Flash Point: 2.1±12.9 °C
Index of Refraction: 1.468
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.08
ACD/KOC (pH 5.5): 758.52
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.08
ACD/KOC (pH 7.4): 758.52
Polar Surface Area: 0 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 116.1±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  172.3
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  567.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -0.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.5069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3597
     BioHC Half-Life (days)     :   2.2892

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.47E+003 Pa (18.5 mm Hg)
  Log Koa (Koawin est  ): 2.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-009 
       Octanol/air (Koa) model:  1.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-008 
       Mackay model           :  9.73E-008 
       Octanol/air (Koa) model:  1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1535 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.0335 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.746750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.315500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.535 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.908 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.06E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.388 (BCF = 24.46)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.0243 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.003  hours
    Half-Life from Model Lake :      91.43  hours   (3.809 days)

 Removal In Wastewater Treatment:
    Total removal:              90.51  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               88.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            1.91         1000       
   Water     75.2            360          1000       
   Soil      21.5            720          1000       
   Sediment  0.744           3.24e+003    0          
     Persistence Time: 82.3 hr




                    

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