Found 10500 results

Search term: MF = 'C_{21}H_{26}N_{2}O_{4}S'
ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide | C21H26N2O4S

2-(4-Isopropylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide

  • Molecular FormulaC21H26N2O4S
  • Average mass402.507 Da
  • Monoisotopic mass402.161316 Da
  • ChemSpider ID876642

More details:

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

2-(4-Isopropylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-N-[4-(1-pyrrolidinylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acetamide
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
2-(4-Isopropyl-phenoxy)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide
2-(4-ISOPROPYLPHENOXY)-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]ACETAMIDE
2-(4-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
2-[4-(methylethyl)phenoxy]-N-[4-(pyrrolidinylsulfonyl)phenyl]acetamide
2-[4-(propan-2-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acetamide
More...

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

AN-329/42138489 [DBID]
BAS 07770152 [DBID]
ZINC00677130 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 109.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 395.27
    ACD/KOC (pH 5.5): 2514.55
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 395.27
    ACD/KOC (pH 7.4): 2514.53
    Polar Surface Area: 84 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 318.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-013  (Modified Grain method)
    Subcooled liquid VP: 2.5E-010 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):  0.1899
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1225  (months      )
   Biowin4 (Primary Survey Model) :   3.4810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0118
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  4.52E+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 =  50.5638 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.538 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    :  2.221E+004
      Log Koc:  4.346 

 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 = 3.080 (BCF = 1201)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+010  hours   (4.532E+008 days)
    Half-Life from Model Lake : 1.186E+011  hours   (4.944E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00251         5.08         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement