ChemSpider 2D Image | 1,3-Heptadiyne | C7H8


  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID9598435

More details:

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

1,3-Heptadiin [German] [ACD/IUPAC Name]
1,3-Heptadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,3-Heptadiyne [French] [ACD/IUPAC Name]
10313-06-1 [RN]
2,5-Heptadiyne [ACD/Index Name] [ACD/IUPAC Name]
50428-63-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 112.9±9.0 °C at 760 mmHg
Vapour Pressure: 25.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±0.8 kJ/mol
Flash Point: 7.9±12.9 °C
Index of Refraction: 1.458
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.01
ACD/KOC (pH 5.5): 513.98
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.01
ACD/KOC (pH 7.4): 513.98
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 111.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  138
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -0.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.866
      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)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.6779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5257
     BioHC Half-Life (days)     :   3.3549

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (Koawin est  ): 2.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  1.8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  1.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6649 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.97E-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 = 1.475 (BCF = 29.89)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.004  hours
    Half-Life from Model Lake :      91.45  hours   (3.81 days)

 Removal In Wastewater Treatment:
    Total removal:              89.87  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:               87.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.31            5.49         1000       
   Water     66.9            360          1000       
   Soil      26              720          1000       
   Sediment  0.819           3.24e+003    0          
     Persistence Time: 92.6 hr


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