ChemSpider 2D Image | Butinoline | C20H21NO


  • Molecular FormulaC20H21NO
  • Average mass291.387 Da
  • Monoisotopic mass291.162323 Da
  • ChemSpider ID62168

More details:

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

1,1-Diphenyl-4-(1-pyrrolidinyl)-2-butin-1-ol [German] [ACD/IUPAC Name]
1,1-Diphenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol [ACD/IUPAC Name]
1,1-Diphényl-4-(1-pyrrolidinyl)-2-butyn-1-ol [French] [ACD/IUPAC Name]
Benzenemethanol, α-phenyl-α-[3-(1-pyrrolidinyl)-1-propyn-1-yl]- [ACD/Index Name]
Butinolina [Spanish] [INN]
Butinoline [INN] [Wiki]
Butinolinum [Latin]

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

BRN 1388528 [DBID]
EU-0052764 [DBID]
ZERO/001704 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 247.8±27.4 °C
Index of Refraction: 1.609
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.77
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 23.43
ACD/KOC (pH 7.4): 172.95
Polar Surface Area: 23 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 255.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  142.2
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.38 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 :   9.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.069E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.1859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1323  (months      )
   Biowin4 (Primary Survey Model) :   2.9957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0385
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5450
 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):  8.57E-006 Pa (6.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9020 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+004
      Log Koc:  4.468 

 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 = 2.000 (BCF = 99.91)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+009  hours   (4.219E+007 days)
    Half-Life from Model Lake : 1.105E+010  hours   (4.603E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       8.26e-005       2.04         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr


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