ChemSpider 2D Image | 1-Cyclohexyl-1-phenyl-5-(1-pyrrolidinyl)-3-pentyn-1-ol | C21H29NO

1-Cyclohexyl-1-phenyl-5-(1-pyrrolidinyl)-3-pentyn-1-ol

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID2398312

More details:






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

1-Cyclohexyl-1-phenyl-5-(1-pyrrolidinyl)-3-pentin-1-ol [German] [ACD/IUPAC Name]
1-Cyclohexyl-1-phenyl-5-(1-pyrrolidinyl)-3-pentyn-1-ol [ACD/IUPAC Name]
1-Cyclohexyl-1-phényl-5-(1-pyrrolidinyl)-3-pentyn-1-ol [French] [ACD/IUPAC Name]
1-cyclohexyl-1-phenyl-5-(pyrrolidin-1-yl)pent-3-yn-1-ol
1-Cyclohexyl-1-phenyl-5-pyrrolidin-1-yl-pent-3-yn-1-ol
Benzenemethanol, α-cyclohexyl-α-[4-(1-pyrrolidinyl)-2-butyn-1-yl]- [ACD/Index Name]
1-CYCLOHEXYL-1-PHENYL-5-PYRROLIDIN-1-YLPENT-3-YN-1-OL

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

BAS 03200308 [DBID]
EU-0038795 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 471.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 229.7±26.0 °C
Index of Refraction: 1.570
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 14.56
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 154.36
ACD/KOC (pH 7.4): 689.53
Polar Surface Area: 23 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 288.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 5.52E-008 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):  5.214
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0659  (months      )
   Biowin4 (Primary Survey Model) :   2.9618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0982
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8207
 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):  7.36E-006 Pa (5.52E-008 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3737 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 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): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.418E+004
      Log Koc:  4.734 

 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 = 3.189 (BCF = 1543)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+007  hours   (1.098E+006 days)
    Half-Life from Model Lake : 2.876E+008  hours   (1.198E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00277         1.79         1000       
   Water     6.15            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.41e+003 hr




                    

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