ChemSpider 2D Image | 1-Cyclohexyl-5-(dimethylamino)-1-phenyl-2-pentyn-1-ol | C19H27NO

1-Cyclohexyl-5-(dimethylamino)-1-phenyl-2-pentyn-1-ol

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID2166840

More details:

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

1-Cyclohexyl-5-(dimethylamino)-1-phenyl-2-pentin-1-ol [German] [ACD/IUPAC Name]
1-Cyclohexyl-5-(dimethylamino)-1-phenyl-2-pentyn-1-ol [ACD/IUPAC Name]
1-Cyclohexyl-5-(diméthylamino)-1-phényl-2-pentyn-1-ol [French] [ACD/IUPAC Name]
1-cyclohexyl-5-(dimethylamino)-1-phenylpent-2-yn-1-ol
Benzenemethanol, α-cyclohexyl-α-[4-(dimethylamino)-1-butyn-1-yl]- [ACD/Index Name]
(1R)-1-cyclohexyl-5-(dimethylamino)-1-phenylpent-2-yn-1-ol
(1S)-1-cyclohexyl-5-(dimethylamino)-1-phenylpent-2-yn-1-ol
94382-00-0 [RN]
AC1MFDM6
AGN-PC-0K7ABL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/34887014 [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: 429.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 200.6±26.0 °C
    Index of Refraction: 1.555
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.55
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 27.43
    ACD/KOC (pH 7.4): 160.74
    Polar Surface Area: 23 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 272.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.12E-007 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):  40.89
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3506
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1235  (months      )
   Biowin4 (Primary Survey Model) :   2.9994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4998
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0166 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 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): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.307E+004
      Log Koc:  4.116 

 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 = 2.519 (BCF = 330.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+007  hours   (8.178E+005 days)
    Half-Life from Model Lake : 2.141E+008  hours   (8.921E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000654        1.97         1000       
   Water     8.3             1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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