ChemSpider 2D Image | trans-Styrylacetic acid | C10H10O2

trans-Styrylacetic acid

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID4521404

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-Phenyl-3-butenoic acid [ACD/IUPAC Name]
(3E)-4-Phenyl-3-butensäure [German] [ACD/IUPAC Name]
(3E)-4-phenylbut-3-enoic acid
(E)-4-Phenyl-3-butenoic acid
1914-58-5 [RN]
2243-53-0 [RN]
3-Butenoic acid, 4-phenyl-, (3E)- [ACD/Index Name]
3-Butenoic acid, 4-phenyl-, (E)-
Acide (3E)-4-phényl-3-buténoïque [French] [ACD/IUPAC Name]
trans 4-Phenyl-3-butenoic acid
More...

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

MFCD00002783 [DBID]
155322_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 302.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 215.8±14.4 °C
Index of Refraction: 1.599
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 33.02
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000446  (Modified Grain method)
    MP  (exp database):  87 deg C
    BP  (exp database):  302 deg C
    Subcooled liquid VP: 0.00175 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):  1078
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1427.3 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 :   3.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.829E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -5.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8711
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5137
   Biowin6 (MITI Non-Linear Model):   0.5163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6428
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.233 Pa (0.00175 mm Hg)
  Log Koa (Koawin est  ): 8.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  6.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000464 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4537 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.0537 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.159 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.07
      Log Koc:  1.950 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.316E+004  hours   (964.9 days)
    Half-Life from Model Lake : 2.527E+005  hours   (1.053E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.158           2.08         1000       
   Water     24.7            360          1000       
   Soil      75              720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 504 hr

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