InChI=1/C19H14O4/c1-13(20)22-17-10-6-5-9-15(17)11-16-12-18(23-19(16)21)14-7-3-2-4-8-14/h2-12H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	225426
Empirical Formula:	C₁₉H₁₄O₄
Molecular Weight:	306.3121
Nominal Mass:	306 Da
Average Mass:	306.3121 Da
Monoisotopic Mass:	306.089209 Da

Systematic Name:

2-[(2-oxo-5-phenylfuran-3(2H)-ylidene)methyl]phenyl acetate

SMILES:

O=C2O\C(=C/C2=Cc1c(OC(=O)C)cccc1)c3ccccc3 Copy

InChI:

InChI=1/C19H14O4/c1-13(20)22-17-10-6-5-9-15(17)11-16-12-18(23-19(16)21)14-7-3-2-4-8-14/h2-12H,1H3 Copy

InChIKey:

STOJSDLRUBDKEF-UHFFFAOYAZ

Std. InChI:

InChI=1S/C19H14O4/c1-13(20)22-17-10-6-5-9-15(17)11-16-12-18(23-19(16)21)14-7-3-2-4-8-14/h2-12H,1H3 Copy

Std. InChIKey:

STOJSDLRUBDKEF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.49	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.647	Molar Refractivity:	86.21 cm³
Molar Volume:	237.1 cm³	Polarizability:	34.17 10^-24cm³
Surface Tension:	54.8 dyne/cm	Density:	1.291 g/cm³
Flash Point:	281.5 °C	Enthalpy of Vaporization:	81.3 kJ/mol
Boiling Point:	536.4 °C at 760 mmHg	Vapour Pressure:	1.41E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.39E-007 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):  39.14
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -6.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0782
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5751
   Biowin6 (MITI Non-Linear Model):   0.4336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3125
 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):  4.52E-005 Pa (3.39E-007 mm Hg)
  Log Koa (Koawin est  ): 9.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.000614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.0468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7659 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.354 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8398
      Log Koc:  3.924 

 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 = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+005  hours   (5754 days)
    Half-Life from Model Lake : 1.507E+006  hours   (6.278E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.0217          0.217        1000       
   Water     25.4            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.341           3.24e+003    0          
     Persistence Time: 464 hr

SimBioSys LASSO

RSC Databases