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ChemSpider 2D Image | (2E)-3-(4-Butylphenyl)-2-butenoic acid | C14H18O2

(2E)-3-(4-Butylphenyl)-2-butenoic acid

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID4770967
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Butylphenyl)-2-butenoic acid [ACD/IUPAC Name]
(2E)-3-(4-Butylphenyl)-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-(4-butylphenyl)-, (2E)- [ACD/Index Name]
2-Butenoic acid, 3-(4-butylphenyl)-, (E)-
72770-10-6 [RN]
Acide (2E)-3-(4-butylphényl)-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-(4-butylphenyl)but-2-enoic acid
(E)-3-(4-butylphenyl)but-2-enoic acid
3-(4-butylphenyl)but-2-enoic acid
3-(4-Butyl-phenyl)-but-2-enoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 343.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 246.2±11.9 °C
Index of Refraction: 1.537
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 93.69
ACD/KOC (pH 5.5): 533.26
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 8.56
Polar Surface Area: 37 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 210.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  9.538
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4334 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 :   5.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.330E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -5.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8794
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3049  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3269
   Biowin6 (MITI Non-Linear Model):   0.2043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0209
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.00501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5041 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.249 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  849.9
      Log Koc:  2.929 

 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: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+004  hours   (689.2 days)
    Half-Life from Model Lake : 1.806E+005  hours   (7524 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.206           1.54         1000       
   Water     23.7            208          1000       
   Soil      68.3            416          1000       
   Sediment  7.73            1.87e+003    0          
     Persistence Time: 318 hr




                    

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