ChemSpider 2D Image | (6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate | C23H24ClNO6S

(6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate

  • Molecular FormulaC23H24ClNO6S
  • Average mass477.958 Da
  • Monoisotopic mass477.101288 Da
  • ChemSpider ID1956018

More details:

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

(6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate [ACD/IUPAC Name]
(6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl-2-chlor-5-(dimethylsulfamoyl)benzoat [German] [ACD/IUPAC Name]
2-Chloro-5-(diméthylsulfamoyl)benzoate de (6-isopropyl-7-méthyl-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[(dimethylamino)sulfonyl]-, [7-methyl-6-(1-methylethyl)-2-oxo-2H-1-benzopyran-4-yl]methyl ester [ACD/Index Name]

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

ZINC03518384 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 641.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.6±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5630.34
ACD/KOC (pH 5.5): 16835.46
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5630.34
ACD/KOC (pH 7.4): 16835.46
Polar Surface Area: 98 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 362.3±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  0.02905
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7953
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0671  (months      )
   Biowin4 (Primary Survey Model) :   3.3137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5186
 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):  7.08E-009 Pa (5.31E-011 mm Hg)
  Log Koa (Koawin est  ): 15.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  424 
       Octanol/air (Koa) model:  398 
   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 =  42.8837 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.993 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    :  6.108E+004
      Log Koc:  4.786 

 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 = 3.387 (BCF = 2437)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.156E+008  hours   (1.732E+007 days)
    Half-Life from Model Lake : 4.534E+009  hours   (1.889E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0232          1.51         1000       
   Water     6.45            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 2.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement