ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]butanamide | C21H25ClN2O4S

4-(4-Chloro-2-methylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]butanamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID1627243

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

4-(4-Chlor-2-methylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]butanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-[4-(1-pyrrolidinylsulfonyl)phényl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
4-(4-chloro-2-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
4-(4-chloro-2-methylphenoxy)-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]butanamide
4-(4-CHLORO-2-METHYLPHENOXY)-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]BUTANAMIDE
4-(4-Chloro-2-methyl-phenoxy)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-butyramide
4-(4-chloro-2-methylphenoxy)-N-[4-(pyrrolidinylsulfonyl)phenyl]butanamide
590399-42-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02818366 [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: 1.609
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 972.45
ACD/KOC (pH 5.5): 4789.76
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 972.45
ACD/KOC (pH 7.4): 4789.76
Polar Surface Area: 84 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 329.8±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  0.07352
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.475
      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)    :   0.0664
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3979
 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):  7.16E-009 Pa (5.37E-011 mm Hg)
  Log Koa (Koawin est  ): 17.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  419 
       Octanol/air (Koa) model:  7.33E+004 
   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 =  46.5900 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.755 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    :  4.096E+004
      Log Koc:  4.612 

 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 = 3.257 (BCF = 1808)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+011  hours   (4.513E+009 days)
    Half-Life from Model Lake : 1.182E+012  hours   (4.923E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00123         5.51         1000       
   Water     5.62            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  23.2            1.3e+004     0          
     Persistence Time: 3.66e+003 hr




                    

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