ChemSpider 2D Image | 2,7-Nonadiyne | C9H12

2,7-Nonadiyne

  • Molecular FormulaC9H12
  • Average mass120.192 Da
  • Monoisotopic mass120.093903 Da
  • ChemSpider ID454054

More details:

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

2,7-Nonadiin [German] [ACD/IUPAC Name]
2,7-Nonadiyne [ACD/Index Name] [ACD/IUPAC Name]
2,7-Nonadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
Nona-2,7-diyne
31699-35-1 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 180.2±13.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.9±0.8 kJ/mol
Flash Point: 51.1±14.0 °C
Index of Refraction: 1.465
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.66
ACD/KOC (pH 5.5): 876.45
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.66
ACD/KOC (pH 7.4): 876.45
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 143.7±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.65
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-003  atm-m3/mole
   Group Method:   3.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.569E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -0.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.276
      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)    :   0.5036
   Biowin6 (MITI Non-Linear Model):   0.5946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4952
     BioHC Half-Life (days)     :   3.1275

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  211 Pa (1.58 mm Hg)
  Log Koa (Koawin est  ): 4.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  4.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-007 
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  3.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9827 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 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): 8.27E-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 = 1.864 (BCF = 73.2)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.064  hours
    Half-Life from Model Lake :      125.4  hours   (5.223 days)

 Removal In Wastewater Treatment:
    Total removal:              21.14  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.93  percent
    Total to Air:               12.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.691           4.42         1000       
   Water     19.2            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.605           3.24e+003    0          
     Persistence Time: 403 hr

Click to predict properties on the Chemicalize site


Advertisement