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Search term: MF = 'C_{19}H_{21}NO_{2}'

ChemSpider 2D Image | (2E)-3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylic acid | C19H21NO2

(2E)-3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylic acid

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID1551363
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[4-(5-Pentylpyridin-2-yl)phenyl]acrylic acid
2-Propenoic acid, 3-[4-(5-pentyl-2-pyridinyl)phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[4-(5-pentyl-2-pyridinyl)phényl]acrylique [French] [ACD/IUPAC Name]
(2E)-3-[4-(5-pentylpyridin-2-yl)phenyl]prop-2-enoic acid
(E)-3-[4-(5-amyl-2-pyridyl)phenyl]acrylic acid
(E)-3-[4-(5-pentylpyridin-2-yl)phenyl]prop-2-enoic acid
1164538-14-0 [RN]
2-propenoic acid, 3-[4-(5-pentyl-2-pyridinyl)phenyl], (2E)
More...

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

BAS 01123546 [DBID]
MLS000553621 [DBID]
SMR000171824 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.5±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 178.27
ACD/KOC (pH 5.5): 571.97
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 15.44
Polar Surface Area: 50 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 265.9±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  1.277
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-012  atm-m3/mole
   Group Method:   8.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.5597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4077
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5188 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  32.1788 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.348 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.582E+004
      Log Koc:  4.554 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.187E+009  hours   (4.944E+007 days)
    Half-Life from Model Lake : 1.294E+010  hours   (5.394E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       5.49e-005       6.53         1000       
   Water     11.7            360          1000       
   Soil      69.4            720          1000       
   Sediment  18.8            3.24e+003    0          
     Persistence Time: 947 hr




                    

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