ChemSpider 2D Image | 1,7-OCTADIYNE | C8H10

1,7-OCTADIYNE

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID63287

More details:






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

1,7-Octadiin [German] [ACD/IUPAC Name]
1,7-Octadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
1,7-OCTADIYNE [ACD/Index Name] [ACD/IUPAC Name]
212-815-0 [EINECS]
871-84-1 [RN]
MFCD00008580 [MDL number]
octa-1,7-diyne
(S)-2-(2-Benzamidoacetamido)-3-phenylpropanoic acid
[871-84-1] [RN]
1, 7-Octadiyne
More...

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

161292_ALDRICH [DBID]
NSC 35135 [DBID]
NSC35135 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 135.7±13.0 °C at 760 mmHg
Vapour Pressure: 9.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.8±0.8 kJ/mol
Flash Point: 23.3±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.64
ACD/KOC (pH 5.5): 393.76
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.64
ACD/KOC (pH 7.4): 393.76
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 128.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  135.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.5
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-003  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.867E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -0.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5940
   Biowin6 (MITI Non-Linear Model):   0.7647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7554
     BioHC Half-Life (days)     :   5.6933

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.2E+003 Pa (8.97 mm Hg)
  Log Koa (Koawin est  ): 3.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-009 
       Octanol/air (Koa) model:  3.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.06E-008 
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  3.15E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1237 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.712 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): 1.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.400 (BCF = 25.11)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.322  hours
    Half-Life from Model Lake :      100.8  hours   (4.201 days)

 Removal In Wastewater Treatment:
    Total removal:              48.79  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.73  percent
    Total to Air:               45.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.45            13.4         1000       
   Water     32.2            360          1000       
   Soil      62              720          1000       
   Sediment  0.33            3.24e+003    0          
     Persistence Time: 204 hr




                    

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