ChemSpider 2D Image | 2-[4-(Cyclohexylsulfamoyl)phenoxy]-N-isopropylacetamide | C17H26N2O4S

2-[4-(Cyclohexylsulfamoyl)phenoxy]-N-isopropylacetamide

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID869087

More details:






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

2-[4-(Cyclohexylsulfamoyl)phenoxy]-N-isopropylacetamid [German] [ACD/IUPAC Name]
2-[4-(Cyclohexylsulfamoyl)phenoxy]-N-isopropylacetamide [ACD/IUPAC Name]
2-[4-(Cyclohexylsulfamoyl)phénoxy]-N-isopropylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[(cyclohexylamino)sulfonyl]phenoxy]-N-(1-methylethyl)- [ACD/Index Name]
2-(4-Cyclohexylsulfamoyl-phenoxy)-N-isopropyl-acetamide
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-(propan-2-yl)acetamide
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-propan-2-ylacetamide
2-{4-[(cyclohexylamino)sulfonyl]phenoxy}-N-isopropylacetamide
664312-57-6 [RN]
YQEOFARGQWXGFM-UHFFFAOYSA-N

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

AH-487/41732768 [DBID]
ZINC00664116 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.24
ACD/KOC (pH 5.5): 408.80
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.24
ACD/KOC (pH 7.4): 408.79
Polar Surface Area: 93 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 290.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-009 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):  14.35
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9209
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1230
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7951
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 13.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0201 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2322
      Log Koc:  3.366 

 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 = 1.652 (BCF = 44.84)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+009  hours   (1.107E+008 days)
    Half-Life from Model Lake : 2.898E+010  hours   (1.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000634        4.5          1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.323           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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