ChemSpider 2D Image | N-{bicyclo[2.2.1]heptan-2-yl}-2-[N-(4-chlorophenyl)-4-methoxybenzenesulfonamido]acetamide | C22H25ClN2O4S

N-{bicyclo[2.2.1]heptan-2-yl}-2-[N-(4-chlorophenyl)-4-methoxybenzenesulfonamido]acetamide

  • Molecular FormulaC22H25ClN2O4S
  • Average mass448.963 Da
  • Monoisotopic mass448.122345 Da
  • ChemSpider ID2188738

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

Acetamide, N-bicyclo[2.2.1]hept-2-yl-2-[(4-chlorophenyl)[(4-methoxyphenyl)sulfonyl]amino]- [ACD/Index Name]
N-{bicyclo[2.2.1]heptan-2-yl}-2-[N-(4-chlorophenyl)-4-methoxybenzenesulfonamido]acetamide
N-Bicyclo[2.2.1]hept-2-yl-N2-(4-chlorophenyl)-N2-[(4-methoxyphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-Bicyclo[2.2.1]hept-2-yl-N2-(4-chlorophényl)-N2-[(4-méthoxyphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
N-Bicyclo[2.2.1]hept-2-yl-N2-(4-chlorphenyl)-N2-[(4-methoxyphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
474089-20-8 [RN]
AB00120304-01
AC1MF7RK
AGN-PC-03DPZ0
AKOS000388754
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-988/40889503 [DBID]
EU-0012333 [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: 1.639
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 907.32
    ACD/KOC (pH 5.5): 4557.89
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 907.32
    ACD/KOC (pH 7.4): 4557.89
    Polar Surface Area: 84 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 324.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.2026
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.3911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8881  (months      )
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0637
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1348
 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):  5.79E-009 Pa (4.34E-011 mm Hg)
  Log Koa (Koawin est  ): 14.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  518 
       Octanol/air (Koa) model:  141 
   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 =  35.0177 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 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    :  1.523E+004
      Log Koc:  4.183 

 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 = 2.792 (BCF = 619.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.382E+008  hours   (3.493E+007 days)
    Half-Life from Model Lake : 9.144E+009  hours   (3.81E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0788          7.33         1000       
   Water     9.45            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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