ChemSpider 2D Image | 5-[(2-Hydroxyethyl)(isopropyl)amino]-1,1-diphenyl-3-pentyn-1-ol | C22H27NO2

5-[(2-Hydroxyethyl)(isopropyl)amino]-1,1-diphenyl-3-pentyn-1-ol

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID1465684

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

5-[(2-Hydroxyethyl)(isopropyl)amino]-1,1-diphenyl-3-pentin-1-ol [German] [ACD/IUPAC Name]
5-[(2-Hydroxyethyl)(isopropyl)amino]-1,1-diphenyl-3-pentyn-1-ol [ACD/IUPAC Name]
5-[(2-Hydroxyéthyl)(isopropyl)amino]-1,1-diphényl-3-pentyn-1-ol [French] [ACD/IUPAC Name]
5-[(2-Hydroxyethyl)(isopropyl)amino]-1,1-diphenylpent-3-yn-1-ol
5-[(2-Hydroxy-ethyl)-isopropyl-amino]-1,1-diphenyl-pent-3-yn-1-ol
Benzenemethanol, α-[4-[(2-hydroxyethyl)(1-methylethyl)amino]-2-butyn-1-yl]-α-phenyl- [ACD/Index Name]
373375-88-3 [RN]
5-[(2-hydroxyethyl)(propan-2-yl)amino]-1,1-diphenylpent-3-yn-1-ol
5-[2-hydroxyethyl(isopropyl)amino]-1,1-diphenyl-pent-3-yn-1-ol
5-[2-hydroxyethyl(propan-2-yl)amino]-1,1-diphenylpent-3-yn-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03774940 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 517.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 262.2±28.8 °C
    Index of Refraction: 1.582
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 27.53
    ACD/KOC (pH 5.5): 190.36
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 262.33
    ACD/KOC (pH 7.4): 1814.23
    Polar Surface Area: 44 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 304.2±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) =  3.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  465.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
        Subcooled liquid VP: 7.35E-010 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):  81.89
           log Kow used: 3.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  110.5 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 :   1.44E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.236E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.47  (KowWin est)
      Log Kaw used:  -11.230  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.700
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6126
       Biowin2 (Non-Linear Model)     :   0.2663
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1905  (months      )
       Biowin4 (Primary Survey Model) :   3.0586  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0821
       Biowin6 (MITI Non-Linear Model):   0.0220
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1792
     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):  9.8E-008 Pa (7.35E-010 mm Hg)
      Log Koa (Koawin est  ): 14.700
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  30.6 
           Octanol/air (Koa) model:  123 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 147.1884 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.872 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4295
          Log Koc:  3.633 
    
     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 = 1.321 (BCF = 20.94)
           log Kow used: 3.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.469E+009  hours   (3.112E+008 days)
        Half-Life from Model Lake : 8.148E+010  hours   (3.395E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.37  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.19  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       0.00107         1.74         1000       
       Water     9.37            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.747           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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