InChI=1/C22H20ClNO7S/c1-14-2-4-17-15(11-21(25)31-20(17)10-14)13-30-22(26)18-12-16(3-5-19(18)23)32(27,28)24-6-8-29-9-7-24/h2-5,10-12H,6-9,13H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2815468
Empirical Formula:	C₂₂H₂₀ClNO₇S
Molecular Weight:	477.9147
Nominal Mass:	477 Da
Average Mass:	477.9147 Da
Monoisotopic Mass:	477.0649 Da

Systematic Name:

(7-methyl-2-oxo-2H-chromen-4-yl)methyl 2-chloro-5-(morpholin-4-ylsulfonyl)benzoate

SMILES:

O=S(=O)(N1CCOCC1)c4cc(C(=O)OCC=2c3ccc(cc3OC(=O)C=2)C)c(Cl)cc4 Copy

InChI:

InChI=1/C22H20ClNO7S/c1-14-2-4-17-15(11-21(25)31-20(17)10-14)13-30-22(26)18-12-16(3-5-19(18)23)32(27,28)24-6-8-29-9-7-24/h2-5,10-12H,6-9,13H2,1H3 Copy

InChIKey:

AMYZUUIYUSPWDU-UHFFFAOYAA

Std. InChI:

InChI=1S/C22H20ClNO7S/c1-14-2-4-17-15(11-21(25)31-20(17)10-14)13-30-22(26)18-12-16(3-5-19(18)23)32(27,28)24-6-8-29-9-7-24/h2-5,10-12H,6-9,13H2,1H3 Copy

Std. InChIKey:

AMYZUUIYUSPWDU-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	4.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.31	ACD/LogD (pH 7.4):	4.31
ACD/BCF (pH 5.5):	1116.2	ACD/BCF (pH 7.4):	1116.2
ACD/KOC (pH 5.5):	5286.58	ACD/KOC (pH 7.4):	5286.58
#H bond acceptors:	8	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	107.59 Å²
Index of Refraction:	1.615	Molar Refractivity:	116.33 cm³
Molar Volume:	333 cm³	Polarizability:	46.11 10^-24cm³
Surface Tension:	56.2 dyne/cm	Density:	1.434 g/cm³
Flash Point:	372.4 °C	Enthalpy of Vaporization:	101.43 kJ/mol
Boiling Point:	692.2 °C at 760 mmHg	Vapour Pressure:	5.18E-19 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  1.09
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3933
   Biowin2 (Non-Linear Model)     :   0.3807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1333  (months      )
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9517
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  1.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8948 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5042
      Log Koc:  3.703 

 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 = 1.968 (BCF = 92.86)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+011  hours   (4.893E+009 days)
    Half-Life from Model Lake : 1.281E+012  hours   (5.338E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00495         1.07         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.786           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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