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

More details:






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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