ChemSpider 2D Image | beta-styrylacrylic acid | C11H10O2

β-styrylacrylic acid

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID1266389
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-5-Phenyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-Phenyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
(2E,4E)-5-phenylpenta-2,4-dienoic acid
2,4-Pentadienoic acid, 5-phenyl-, (2E,4E)- [ACD/Index Name]
5-PHENYLPENTA-2,4-DIENOIC ACID
Acide (2E,4E)-5-phényl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
β-styrylacrylic acid
(2E,4E)-5-phenylpenta-2,4-dienoic acid (en)
[1552-94-9]
1552-94-9 [RN]
More...

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

AIDS017620 [DBID]
AIDS-017620 [DBID]
NSC 109408 [DBID]
NSC 1778 [DBID]
NSC 63972 [DBID]
NSC50789 [DBID]
SDCCGMLS-0066886.P001 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 257.6±13.0 °C
Index of Refraction: 1.616
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 57.79
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 151.7±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) =  2.84
    Log Kow (Exper. database match) =  3.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.000644 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):  297.7
       log Kow used: 3.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.33 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 :   1.63E-008  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (exp database)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4698
 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):  0.0859 Pa (0.000644 mm Hg)
  Log Koa (Koawin est  ): 9.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  0.00052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0532 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.466 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.3
      Log Koc:  2.216 

 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: 3.15 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.702E+005  hours   (3.626E+004 days)
    Half-Life from Model Lake : 9.493E+006  hours   (3.956E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0143          1.8          1000       
   Water     17.3            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.383           3.24e+003    0          
     Persistence Time: 738 hr




                    

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