ChemSpider 2D Image | 1-Propynylcyclohexane | C9H14

1-Propynylcyclohexane

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID123841

More details:

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

18736-95-3 [RN]
1-Cyclohexyl-1-propyne
1-Propin-1-ylcyclohexan [German] [ACD/IUPAC Name]
1-Propyn-1-ylcyclohexane [ACD/IUPAC Name]
1-Propyn-1-ylcyclohexane [French] [ACD/IUPAC Name]
1-Propynylcyclohexane
2-propynylcyclohexane
Cyclohexane, 1-propyn-1-yl- [ACD/Index Name]
Cyclohexane, 2-propynyl-
Prop-1-yn-1-ylcyclohexane
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 170.8±7.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.8 kJ/mol
Flash Point: 45.2±12.3 °C
Index of Refraction: 1.469
Molar Refractivity: 39.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.62
ACD/KOC (pH 5.5): 1793.99
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.62
ACD/KOC (pH 7.4): 1793.99
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 31.0±5.0 dyne/cm
Molar Volume: 142.4±5.0 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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.45
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -0.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4601
   Biowin6 (MITI Non-Linear Model):   0.5175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1959
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8639
     BioHC Half-Life (days)     :   7.3104

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  276 Pa (2.07 mm Hg)
  Log Koa (Koawin est  ): 3.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  2.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-007 
       Mackay model           :  8.7E-007 
       Octanol/air (Koa) model:  1.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1363 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.456 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): 6.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.161  hours
    Half-Life from Model Lake :      105.4  hours   (4.39 days)

 Removal In Wastewater Treatment:
    Total removal:              89.74  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    14.90  percent
    Total to Air:               74.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            6.91         1000       
   Water     26.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  2.48            3.24e+003    0          
     Persistence Time: 234 hr

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