ChemSpider 2D Image | {4-[(1E)-1-(2-Pyridinyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]phenyl}methanol | C19H22N2O

{4-[(1E)-1-(2-Pyridinyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]phenyl}methanol

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID4943525

  • Double-bond stereo - Double-bond stereo

More details:

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

{4-[(1E)-1-(2-Pyridinyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]phenyl}methanol [ACD/IUPAC Name]
{4-[(1E)-1-(2-Pyridinyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]phenyl}methanol [German] [ACD/IUPAC Name]
{4-[(1E)-1-(2-Pyridinyl)-3-(1-pyrrolidinyl)-1-propén-1-yl]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-(1-(2-pyridinyl)-3-(1-pyrrolidinyl)-1-propenyl)-, (E)-
Benzenemethanol, 4-[(1E)-1-(2-pyridinyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]- [ACD/Index Name]
121530-42-5 [RN]
HMTP
Hydroxymethyltriprolidine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 488.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 249.4±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 22.12
Polar Surface Area: 36 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 259.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  1650
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -12.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4063
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.2457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0237
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7633
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3824 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.224E+004
      Log Koc:  4.508 

 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 = 0.374 (BCF = 2.367)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+011  hours   (1.06E+010 days)
    Half-Life from Model Lake : 2.774E+012  hours   (1.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.45e-006       0.15         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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