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Search term: MDQGKJVZLZRTGX (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide | C21H25ClN2O4S

N-(5-Chloro-2-methylphenyl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID869273

More details:






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

Acetamide, N-(5-chloro-2-methylphenyl)-2-[4-[(cyclohexylamino)sulfonyl]phenoxy]- [ACD/Index Name]
N-(5-Chlor-2-methylphenyl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthylphényl)-2-[4-(cyclohexylsulfamoyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
664315-05-3 [RN]
AC1LJSPX
AGN-PC-0JZ9KL
AKOS000440984
MCULE-2594854029
MDQGKJVZLZRTGX-UHFFFAOYSA-N
More...

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

AH-487/41737004 [DBID]
ZINC00664366 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1981.66
ACD/KOC (pH 5.5): 7972.78
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1981.60
ACD/KOC (pH 7.4): 7972.52
Polar Surface Area: 93 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 326.4±5.0 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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-014  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.2254
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.5757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8398  (months      )
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0003
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5305
 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):  5.04E-009 Pa (3.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  595 
       Octanol/air (Koa) model:  4.61E+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 =  54.0748 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.374 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    :  1.058E+004
      Log Koc:  4.024 

 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 = 2.819 (BCF = 658.7)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.529E+010  hours   (1.054E+009 days)
    Half-Life from Model Lake : 2.759E+011  hours   (1.149E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00822         4.75         1000       
   Water     7.8             1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.06            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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