ChemSpider 2D Image | 4-[Bis(2-hydroxyethyl)amino]-1-(1-ethylcyclopentyl)-1-phenyl-2-butyn-1-ol | C21H31NO3

4-[Bis(2-hydroxyethyl)amino]-1-(1-ethylcyclopentyl)-1-phenyl-2-butyn-1-ol

  • Molecular FormulaC21H31NO3
  • Average mass345.476 Da
  • Monoisotopic mass345.230408 Da
  • ChemSpider ID2399350

More details:

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

4-[Bis(2-hydroxyethyl)amino]-1-(1-ethylcyclopentyl)-1-phenyl-2-butin-1-ol [German] [ACD/IUPAC Name]
4-[Bis(2-hydroxyethyl)amino]-1-(1-ethylcyclopentyl)-1-phenyl-2-butyn-1-ol [ACD/IUPAC Name]
4-[Bis(2-hydroxyéthyl)amino]-1-(1-éthylcyclopentyl)-1-phényl-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-[bis(2-hydroxyethyl)amino]-1-(1-ethylcyclopentyl)-1-phenylbut-2-yn-1-ol
4-[Bis-(2-hydroxy-ethyl)-amino]-1-(1-ethyl-cyclopentyl)-1-phenyl-but-2-yn-1-ol
Benzenemethanol, α-[3-[bis(2-hydroxyethyl)amino]-1-propyn-1-yl]-α-(1-ethylcyclopentyl)- [ACD/Index Name]
(1S)-4-[bis(2-hydroxyethyl)amino]-1-(1-ethylcyclopentyl)-1-phenylbut-2-yn-1-ol
372979-33-4 [RN]
AC1MK1A1
AGN-PC-0KA7KS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03391919 [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: 531.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 271.9±28.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 83.76
    ACD/KOC (pH 5.5): 614.55
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.76
    ACD/KOC (pH 7.4): 1715.20
    Polar Surface Area: 64 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 302.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-013  (Modified Grain method)
    Subcooled liquid VP: 4.86E-011 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):  403.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5612.1 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 :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.472E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4555
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0986  (months      )
   Biowin4 (Primary Survey Model) :   3.0182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.2078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3044
 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):  6.48E-009 Pa (4.86E-011 mm Hg)
  Log Koa (Koawin est  ): 13.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  463 
       Octanol/air (Koa) model:  20.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7453 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4510
      Log Koc:  3.654 

 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 = 0.653 (BCF = 4.5)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.145E+009  hours   (3.81E+008 days)
    Half-Life from Model Lake : 9.976E+010  hours   (4.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0127          1.82         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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