InChI=1/C18H15ClFNO3/c1-21(2)9-12-15(22)7-6-10-17(23)16(24-18(10)12)8-11-13(19)4-3-5-14(11)20/h3-8,22H,9H2,1-2H3/b16-8-

Inherent Properties, Identifiers and References

ChemSpider ID:	1500542
Empirical Formula:	C₁₈H₁₅ClFNO₃
Molecular Weight:	347.768
Nominal Mass:	347 Da
Average Mass:	347.768 Da
Monoisotopic Mass:	347.072449 Da

Systematic Name:

(2Z)-2-(2-chloro-6-fluorobenzylidene)-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3(2H)-one

SMILES:

Fc1cccc(Cl)c1\C=C3/Oc2c(c(O)ccc2C3=O)CN(C)C Copy

InChI:

InChI=1/C18H15ClFNO3/c1-21(2)9-12-15(22)7-6-10-17(23)16(24-18(10)12)8-11-13(19)4-3-5-14(11)20/h3-8,22H,9H2,1-2H3/b16-8- Copy

InChIKey:

NCMMASTUHGZBRF-PXNMLYILBA

Std. InChI:

InChI=1S/C18H15ClFNO3/c1-21(2)9-12-15(22)7-6-10-17(23)16(24-18(10)12)8-11-13(19)4-3-5-14(11)20/h3-8,22H,9H2,1-2H3/b16-8- Copy

Std. InChIKey:

NCMMASTUHGZBRF-PXNMLYILSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.72	# 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:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	38.77 Å²
Index of Refraction:	1.663	Molar Refractivity:	90.86 cm³
Molar Volume:	245 cm³	Polarizability:	36.02 10^-24cm³
Surface Tension:	59.3 dyne/cm	Density:	1.419 g/cm³
Flash Point:	264.9 °C	Enthalpy of Vaporization:	81.57 kJ/mol
Boiling Point:	514.4 °C at 760 mmHg	Vapour Pressure:	3.35E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-008 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):  198
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3611
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5381  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4913
 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):  7.15E-006 Pa (5.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7708 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.022 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.576E+004
      Log Koc:  4.411 

 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 = 1.252 (BCF = 17.87)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.666E+010  hours   (3.611E+009 days)
    Half-Life from Model Lake : 9.453E+011  hours   (3.939E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       4.92e-007       0.633        1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.711           3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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