ChemSpider 2D Image | 1,8-NONADIYNE | C9H12

1,8-NONADIYNE

  • Molecular FormulaC9H12
  • Average mass120.192 Da
  • Monoisotopic mass120.093903 Da
  • ChemSpider ID16075

More details:






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

1,8-Nonadiin [German] [ACD/IUPAC Name]
1,8-Nonadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
1,8-NONADIYNE [ACD/Index Name] [ACD/IUPAC Name]
219-254-0 [EINECS]
2396-65-8 [RN]
MFCD00008581 [MDL number]
Nona-1,8-diyne
[2396-65-8]
1,8-nonadiyne 98%
1,8-nonadiyne, 97%
More...

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

161306_ALDRICH [DBID]
AI3-37714 [DBID]
NSC 35136 [DBID]
NSC35136 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar B23784
      26-37 Alfa Aesar B23784
      3 Alfa Aesar B23784
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23784
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B23784
      H226-H315-H319-H335 Alfa Aesar B23784
      P280g-P305+P351+P338 Alfa Aesar B23784
      Warning Alfa Aesar B23784
  • Gas Chromatography
    • Retention Index (Kovats):

      911 (estimated with error: 39) NIST Spectra mainlib_114114, replib_2134
    • Retention Index (Linear):

      926 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 2396658; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 162.2±13.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.8 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.98
ACD/KOC (pH 5.5): 612.69
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.98
ACD/KOC (pH 7.4): 612.69
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 144.6±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -27.3 deg C
    BP  (exp database):  162 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.95
       log Kow used: 3.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  125 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.531 mg/L
    Wat Sol (Exper. database match) =  125.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-002  atm-m3/mole
   Group Method:   3.15E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.164E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -0.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6016
   Biowin6 (MITI Non-Linear Model):   0.7691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9660
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8218
     BioHC Half-Life (days)     :   6.6338

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  367 Pa (2.75 mm Hg)
  Log Koa (Koawin est  ): 3.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-009 
       Octanol/air (Koa) model:  9.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-007 
       Mackay model           :  6.55E-007 
       Octanol/air (Koa) model:  7.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5368 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.250 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): 4.75E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 1.778 (BCF = 59.97)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.323  hours
    Half-Life from Model Lake :      106.4  hours   (4.432 days)

 Removal In Wastewater Treatment:
    Total removal:              57.99  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.73  percent
    Total to Air:               52.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.61            12.5         1000       
   Water     24.1            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.613           3.24e+003    0          
     Persistence Time: 266 hr




                    

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