ChemSpider 2D Image | 5,5-Dimethyl-3-heptyne | C9H16

5,5-Dimethyl-3-heptyne

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID29346

More details:

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

3-Heptyne, 5,5-dimethyl- [ACD/Index Name]
5,5-Dimethyl-3-heptin [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-heptyne [ACD/IUPAC Name]
5,5-Diméthyl-3-heptyne [French] [ACD/IUPAC Name]
5,5-Dimethylhept-3-yne
23097-98-5 [RN]
3,3-Dimethyl-4-heptyne

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

Density: 0.8±0.1 g/cm3
Boiling Point: 132.8±8.0 °C at 760 mmHg
Vapour Pressure: 10.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.5±0.8 kJ/mol
Flash Point: 23.0±12.6 °C
Index of Refraction: 1.433
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.52
ACD/KOC (pH 5.5): 1819.43
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.52
ACD/KOC (pH 7.4): 1819.43
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 160.4±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.26
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  0.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5107
   Biowin6 (MITI Non-Linear Model):   0.5683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9096
     BioHC Half-Life (days)     :   8.1200

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.14E+003 Pa (8.58 mm Hg)
  Log Koa (Koawin est  ): 3.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-009 
       Octanol/air (Koa) model:  1.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.47E-008 
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  9.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7519 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.314 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  653
      Log Koc:  2.815 

 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 = 2.330 (BCF = 213.7)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.0443 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.152  hours
    Half-Life from Model Lake :        106  hours   (4.418 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.18  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    16.01  percent
    Total to Air:               79.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.81            8.62         1000       
   Water     33.3            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  6.67            8.1e+003     0          
     Persistence Time: 235 hr

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