ChemSpider 2D Image | 4-(Diisopropylamino)-1,1-diphenyl-2-butyn-1-ol | C22H27NO

4-(Diisopropylamino)-1,1-diphenyl-2-butyn-1-ol

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID1460739

More details:

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

4-(Diisopropylamino)-1,1-diphenyl-2-butin-1-ol [German] [ACD/IUPAC Name]
4-(Diisopropylamino)-1,1-diphenyl-2-butyn-1-ol [ACD/IUPAC Name]
4-(Diisopropylamino)-1,1-diphényl-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-(Diisopropylamino)-1,1-diphenylbut-2-yn-1-ol
Benzenemethanol, α-[3-[bis(1-methylethyl)amino]-1-propyn-1-yl]-α-phenyl- [ACD/Index Name]
4-(dipropan-2-ylamino)-1,1-diphenylbut-2-yn-1-ol
4-[bis(propan-2-yl)amino]-1,1-diphenylbut-2-yn-1-ol
4-[di(propan-2-yl)amino]-1,1-diphenylbut-2-yn-1-ol
5230-23-9 [RN]
974-54-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0014589.P001 [DBID]
CBMicro_014633 [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: 468.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 220.4±27.4 °C
    Index of Refraction: 1.565
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 5.53
    ACD/KOC (pH 5.5): 20.35
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 246.40
    ACD/KOC (pH 7.4): 906.37
    Polar Surface Area: 23 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 307.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 6.67E-008 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):  14.71
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.472 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 :   3.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -9.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4615
   Biowin2 (Non-Linear Model)     :   0.1297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0659  (months      )
   Biowin4 (Primary Survey Model) :   2.9523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2295
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7149
 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):  8.89E-006 Pa (6.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  42.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1708 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.587E+004
      Log Koc:  4.819 

 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 = 2.729 (BCF = 536.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.658E+008  hours   (1.107E+007 days)
    Half-Life from Model Lake : 2.899E+009  hours   (1.208E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000282        1.74         1000       
   Water     7.81            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.86            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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