ChemSpider 2D Image | 5-CYCLOHEXYL-1-PENTYNE | C11H18

5-CYCLOHEXYL-1-PENTYNE

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID11306869

More details:

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

4-Pentin-1-ylcyclohexan [German] [ACD/IUPAC Name]
4-Pentyn-1-ylcyclohexane [ACD/IUPAC Name]
4-Pentyn-1-ylcyclohexane [French] [ACD/IUPAC Name]
5963-75-7 [RN]
5-CYCLOHEXYL-1-PENTYNE
Cyclohexane, 4-pentyn-1-yl- [ACD/Index Name]
(Pent-4-yn-1-yl)cyclohexane
MFCD00045517
PENT-4-YN-1-YLCYCLOHEXANE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 202.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.1±0.8 kJ/mol
Flash Point: 66.6±12.9 °C
Index of Refraction: 1.462
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1200.51
ACD/KOC (pH 5.5): 5569.39
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1200.51
ACD/KOC (pH 7.4): 5569.39
Polar Surface Area: 0 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 177.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.478  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.798
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-002  atm-m3/mole
   Group Method:   3.38E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.257E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5244
   Biowin6 (MITI Non-Linear Model):   0.6293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3534
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1600
     BioHC Half-Life (days)     :  14.4553

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  58.5 Pa (0.439 mm Hg)
  Log Koa (Koawin est  ): 4.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-008 
       Octanol/air (Koa) model:  5.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.1E-006 
       Octanol/air (Koa) model:  4.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6502 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.928 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): 2.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 2.985 (BCF = 966.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.272  hours
    Half-Life from Model Lake :      116.7  hours   (4.861 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    46.56  percent
    Total to Air:               48.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            11.8         1000       
   Water     15.5            360          1000       
   Soil      71.3            720          1000       
   Sediment  11.2            3.24e+003    0          
     Persistence Time: 393 hr

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