ChemSpider 2D Image | 1-(1-PROPYNYL)CYCLOHEXANOL | C9H14O

1-(1-PROPYNYL)CYCLOHEXANOL

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID200616

More details:

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

1-(1-Propin-1-yl)cyclohexanol [German] [ACD/IUPAC Name]
1-(1-Propyn-1-yl)cyclohexanol [ACD/IUPAC Name]
1-(1-Propyn-1-yl)cyclohexanol [French] [ACD/IUPAC Name]
1-(1-PROPYNYL)CYCLOHEXANOL
1-(prop-1-yn-1-yl)cyclohexanol
697-37-0 [RN]
Cyclohexanol, 1-(1-propyn-1-yl)- [ACD/Index Name]
1-(PROP-1-YN-1-YL)CYCLOHEXAN-1-OL
1-prop-1-ynylcyclohexan-1-ol
1-prop-1-ynyl-cyclohexan-1-ol
More...

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

NSC25110 [DBID]
ZINC01620945 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.3±6.0 kJ/mol
Flash Point: 95.7±14.5 °C
Index of Refraction: 1.501
Molar Refractivity: 41.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.03
ACD/KOC (pH 5.5): 264.77
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.03
ACD/KOC (pH 7.4): 264.77
Polar Surface Area: 20 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 139.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0176  (Modified Grain method)
    Subcooled liquid VP: 0.0235 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2673
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7453.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -4.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4978
   Biowin2 (Non-Linear Model)     :   0.3369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4676
   Biowin6 (MITI Non-Linear Model):   0.5341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1778
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.13 Pa (0.0235 mm Hg)
  Log Koa (Koawin est  ): 6.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  1.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-005 
       Mackay model           :  7.66E-005 
       Octanol/air (Koa) model:  0.000154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2462 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 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): 5.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.58
      Log Koc:  1.639 

 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 = 1.115 (BCF = 13.04)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      963.9  hours   (40.16 days)
    Half-Life from Model Lake : 1.061E+004  hours   (442.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            6.37         1000       
   Water     24.8            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 913 hr

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