ChemSpider 2D Image | 1-(3-Pyrrolidin-1-yl-prop-1-ynyl)-cyclohexanol | C13H21NO

1-(3-Pyrrolidin-1-yl-prop-1-ynyl)-cyclohexanol

  • Molecular FormulaC13H21NO
  • Average mass207.312 Da
  • Monoisotopic mass207.162308 Da
  • ChemSpider ID682564

More details:

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

1-(3-Pyrrolidin-1-yl-prop-1-ynyl)-cyclohexanol
1-[3-(1-Pyrrolidinyl)-1-propin-1-yl]cyclohexanol [German] [ACD/IUPAC Name]
1-[3-(1-Pyrrolidinyl)-1-propyn-1-yl]cyclohexanol [ACD/IUPAC Name]
1-[3-(1-Pyrrolidinyl)-1-propyn-1-yl]cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 1-[3-(1-pyrrolidinyl)-1-propyn-1-yl]- [ACD/Index Name]
1-(3-pyrrolidin-1-ylprop-1-yn-1-yl)cyclohexanol
1-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohexan-1-ol
1-(3-pyrrolidinylprop-1-ynyl)cyclohexan-1-ol
1-[3-(PYRROLIDIN-1-YL)PROP-1-YN-1-YL]CYCLOHEXAN-1-OL
1-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]cyclohexanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02988604 [DBID]
ZERO/003151 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 327.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 151.3±24.6 °C
Index of Refraction: 1.549
Molar Refractivity: 61.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 26.92
Polar Surface Area: 23 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 193.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-006  (Modified Grain method)
    Subcooled liquid VP: 5.82E-005 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):  3413
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.154E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2597
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3051
   Biowin6 (MITI Non-Linear Model):   0.2072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6271
 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):  0.00776 Pa (5.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  0.00587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2806 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 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): 0.0219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403
      Log Koc:  2.605 

 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 = 1.174 (BCF = 14.92)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.066E+006  hours   (1.277E+005 days)
    Half-Life from Model Lake : 3.344E+007  hours   (1.393E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00229         1.97         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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