ChemSpider 2D Image | 1-(1-Ethylcyclopentyl)-4-[(2-hydroxyethyl)(isopropyl)amino]-1-phenyl-2-butyn-1-ol | C22H33NO2

1-(1-Ethylcyclopentyl)-4-[(2-hydroxyethyl)(isopropyl)amino]-1-phenyl-2-butyn-1-ol

  • Molecular FormulaC22H33NO2
  • Average mass343.503 Da
  • Monoisotopic mass343.251129 Da
  • ChemSpider ID2936518

More details:

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

1-(1-Ethylcyclopentyl)-4-[(2-hydroxyethyl)(isopropyl)amino]-1-phenyl-2-butin-1-ol [German] [ACD/IUPAC Name]
1-(1-Ethylcyclopentyl)-4-[(2-hydroxyethyl)(isopropyl)amino]-1-phenyl-2-butyn-1-ol [ACD/IUPAC Name]
1-(1-Éthylcyclopentyl)-4-[(2-hydroxyéthyl)(isopropyl)amino]-1-phényl-2-butyn-1-ol [French] [ACD/IUPAC Name]
1-(1-Ethylcyclopentyl)-4-[(2-hydroxyethyl)(isopropyl)amino]-1-phenylbut-2-yn-1-ol
Benzenemethanol, α-(1-ethylcyclopentyl)-α-[3-[(2-hydroxyethyl)(1-methylethyl)amino]-1-propyn-1-yl]- [ACD/Index Name]
1-(1-ethylcyclopentyl)-4-[(2-hydroxyethyl)(propan-2-yl)amino]-1-phenylbut-2-yn-1-ol
1-(1-ETHYLCYCLOPENTYL)-4-[2-HYDROXYETHYL(PROPAN-2-YL)AMINO]-1-PHENYLBUT-2-YN-1-OL
372506-55-3 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 493.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 233.6±27.4 °C
    Index of Refraction: 1.552
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 136.15
    ACD/KOC (pH 5.5): 565.45
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1537.45
    ACD/KOC (pH 7.4): 6385.04
    Polar Surface Area: 44 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 321.9±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-009 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):  10.23
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.78 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 :   4.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2977
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9430  (months      )
   Biowin4 (Primary Survey Model) :   2.8916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1700
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8141
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2769 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3859
      Log Koc:  3.586 

 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 = 2.103 (BCF = 126.7)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+008  hours   (1.049E+007 days)
    Half-Life from Model Lake : 2.747E+009  hours   (1.144E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00729         1.78         1000       
   Water     8.39            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  7.91            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement