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ChemSpider 2D Image | 2-[4-Chloro-2-(3,5-dimethylbenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide | C24H23ClN2O5S

2-[4-Chloro-2-(3,5-dimethylbenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

  • Molecular FormulaC24H23ClN2O5S
  • Average mass486.968 Da
  • Monoisotopic mass486.101624 Da
  • ChemSpider ID426544

More details:

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

2-[4-Chlor-2-(3,5-dimethylbenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-Chloro-2-(3,5-dimethylbenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-[4-Chloro-2-(3,5-diméthylbenzoyl)phénoxy]-N-(2-méthyl-4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(aminosulfonyl)-2-methylphenyl]-2-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]- [ACD/Index Name]
2-[4-chloro-2-(3,5-dimethyl-benzoyl)-phenoxy]-N-(2-methyl-4-sulfamoyl-phenyl)-acetamide
2-{4-Chloro-2-[1-(3,5-dimethyl-phenyl)-methanoyl]-phenoxy}-N-(2-methyl-4-sulfamoyl-phenyl)-acetamide
N-[4-(Aminosulfonyl)-2-methylphenyl]-2-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]acetamide

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

AIDS108659 [DBID]
AIDS-108659 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1337.24
ACD/KOC (pH 5.5): 6016.39
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1334.27
ACD/KOC (pH 7.4): 6003.03
Polar Surface Area: 124 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 358.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-016  (Modified Grain method)
    Subcooled liquid VP: 3.71E-013 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):  0.07141
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13387 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -15.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8462
   Biowin2 (Non-Linear Model)     :   0.5735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0431
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2961
 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):  4.95E-011 Pa (3.71E-013 mm Hg)
  Log Koa (Koawin est  ): 20.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+004 
       Octanol/air (Koa) model:  6.81E+007 
   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 =  19.2599 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.826E+004
      Log Koc:  4.451 

 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 = 2.143 (BCF = 138.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.429E+014  hours   (1.012E+013 days)
    Half-Life from Model Lake : 2.649E+015  hours   (1.104E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       4.37e-005       13.3         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

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