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(E)-3-(4-carboxyphenyl)prop-2-enoate

ChemSpider ID: 13940879
Molecular Formula: C₁₀H₇O₄
Average mass: 191.160706 Da
Monoisotopic mass: 191.034988 Da
Systematic name

(E)-3-(4-carboxyphenyl)prop-2-enoate
SMILES and InChIs

SMILES:

O=C(O)c1ccc(/C=C/C([O-])=O)cc1 Copied

Std. InChI:

InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/p-1/b6-3+ Copied

Std. InChIKey:

HAEJSGLKJYIYTB-ZZXKWVIFSA-M Copied
Cite this record
CSID:13940879, http://www.chemspider.com/Chemical-Structure.13940879.html (accessed 01:17, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.893	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.56	ACD/LogD (pH 7.4):	-2.82
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	77.43 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	225.58 °C	Enthalpy of Vaporization:	71.762 kJ/mol
Boiling Point:	425.998 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-005 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):  2562
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  797.59 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 :   2.60E-013  atm-m3/mole
   Group Method:   1.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9056
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7438
   Biowin6 (MITI Non-Linear Model):   0.7493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7597
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 12.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4588 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.1188 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.981 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.322 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): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.5
      Log Koc:  2.377 

 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: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.691E+010  hours   (1.955E+009 days)
    Half-Life from Model Lake : 5.118E+011  hours   (2.132E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       3.47e-007       8.21         1000       
   Water     23.4            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 704 hr