ChemSpider 2D Image | 1-Phenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol | C14H17NO

1-Phenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID2127838

More details:

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

1-Phenyl-4-(1-pyrrolidinyl)-2-butin-1-ol [German] [ACD/IUPAC Name]
1-Phenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol [ACD/IUPAC Name]
1-Phényl-4-(1-pyrrolidinyl)-2-butyn-1-ol [French] [ACD/IUPAC Name]
1-phenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol
1-Phenyl-4-pyrrolidin-1-yl-but-2-yn-1-ol
Benzenemethanol, α-[3-(1-pyrrolidinyl)-1-propyn-1-yl]- [ACD/Index Name]
(1S)-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
1-phenyl-4-pyrrolidinylbut-2-yn-1-ol
67404-75-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1839/0077415 [DBID]
AG-205/12140148 [DBID]
BAS 02988879 [DBID]
MLS000107294 [DBID]
SMR000111666 [DBID]
TimTec1_004295 [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: 369.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 188.7±25.2 °C
    Index of Refraction: 1.586
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 2.52
    ACD/KOC (pH 7.4): 38.10
    Polar Surface Area: 23 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 192.6±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-007  (Modified Grain method)
    Subcooled liquid VP: 9.21E-006 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):  1.004e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22654 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 :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.669E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.6560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.2164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7860
 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):  0.00123 Pa (9.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0811 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7264 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 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): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  814.6
      Log Koc:  2.911 

 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 = 0.064 (BCF = 1.158)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.042E+007  hours   (2.934E+006 days)
    Half-Life from Model Lake : 7.682E+008  hours   (3.201E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000136        1.99         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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