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Search term: MF = 'C_{8}H_{10}'

ChemSpider 2D Image | 1,3-Octadiyne | C8H10

1,3-Octadiyne

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID4933183

More details:






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

1,3-Octadiin [German] [ACD/IUPAC Name]
1,3-Octadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,3-Octadiyne [French] [ACD/IUPAC Name]
2807-29-6 [RN]
76187-86-5 [RN]
OCTA-1,3-DIYNE
Octadiyne

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

Density: 0.8±0.1 g/cm3
Boiling Point: 138.4±9.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.0±0.8 kJ/mol
Flash Point: 24.6±12.9 °C
Index of Refraction: 1.460
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.29
ACD/KOC (pH 5.5): 796.31
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.29
ACD/KOC (pH 7.4): 796.31
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 127.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.85
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  0.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9636  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5449
   Biowin6 (MITI Non-Linear Model):   0.6832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5921
     BioHC Half-Life (days)     :   3.9091

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  808 Pa (6.06 mm Hg)
  Log Koa (Koawin est  ): 3.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-009 
       Octanol/air (Koa) model:  4.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-007 
       Mackay model           :  2.97E-007 
       Octanol/air (Koa) model:  3.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0780 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 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): 2.16E-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 = 1.854 (BCF = 71.39)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.0299 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.072  hours
    Half-Life from Model Lake :      98.09  hours   (4.087 days)

 Removal In Wastewater Treatment:
    Total removal:              92.35  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.18  percent
    Total to Air:               87.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.1             5.33         1000       
   Water     49.1            208          1000       
   Soil      44.8            416          1000       
   Sediment  1.07            1.87e+003    0          
     Persistence Time: 99.9 hr




                    

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