ChemSpider 2D Image | CHEMBRDG-BB 5690793 | C17H17NO2

CHEMBRDG-BB 5690793

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID678517
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(5-Propyl-2-pyridinyl)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-(5-Propyl-2-pyridinyl)phenyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]acrylic acid
(E)-3-(4-(5-Propylpyridin-2-yl)phenyl)acrylic acid
2-Propenoic acid, 3-[4-(5-propyl-2-pyridinyl)phenyl]-, (2E)- [ACD/Index Name]
302602-33-1 [RN]
Acide (2E)-3-[4-(5-propyl-2-pyridinyl)phényl]acrylique [French] [ACD/IUPAC Name]
CHEMBRDG-BB 5690793
(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid
(E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130740 [DBID]
MLS000553671 [DBID]
SMR000171829 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 454.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 228.9±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 7.47
    ACD/KOC (pH 5.5): 60.63
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.47
    Polar Surface Area: 50 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 232.9±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) =  4.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  434.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  174.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.41E-008  (Modified Grain method)
        Subcooled liquid VP: 1.21E-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):  12.76
           log Kow used: 4.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26.981 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 :   2.53E-012  atm-m3/mole
       Group Method:   4.25E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  9.400E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.18  (KowWin est)
      Log Kaw used:  -9.985  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.165
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5931
       Biowin2 (Non-Linear Model)     :   0.2305
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6840  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7603  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1285
       Biowin6 (MITI Non-Linear Model):   0.0358
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6735
     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):  0.000161 Pa (1.21E-006 mm Hg)
      Log Koa (Koawin est  ): 14.165
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0186 
           Octanol/air (Koa) model:  35.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.402 
           Mackay model           :  0.598 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.6927 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  29.3527 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    4.809 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    4.373 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): 0.5 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.053E+004
          Log Koc:  4.022 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 4.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.25E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.252E+009  hours   (9.385E+007 days)
        Half-Life from Model Lake : 2.457E+010  hours   (1.024E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.89  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    38.50  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       5.68e-006       7.03         1000       
       Water     10.7            900          1000       
       Soil      85.5            1.8e+003     1000       
       Sediment  3.83            8.1e+003     0          
         Persistence Time: 1.92e+003 hr
    
    
    
    
                        

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