ChemSpider 2D Image | N-Bicyclo[2.2.1]hept-2-yl-N~2~-(2,5-dimethoxyphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C24H30N2O5S

N-Bicyclo[2.2.1]hept-2-yl-N2-(2,5-dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H30N2O5S
  • Average mass458.570 Da
  • Monoisotopic mass458.187531 Da
  • ChemSpider ID2173006

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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-[(2,5-dimethoxyphenyl)[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
N-Bicyclo[2.2.1]hept-2-yl-N2-(2,5-dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N-Bicyclo[2.2.1]hept-2-yl-N2-(2,5-dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-Bicyclo[2.2.1]hept-2-yl-N2-(2,5-diméthoxyphényl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
473708-58-6 [RN]
AC1MFQVU
AGN-PC-01LXRJ
AKOS000590033
AKOS022093417
MCULE-4952958422
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15582042 [DBID]
BAS 03061554 [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: 1.617
    Molar Refractivity: 122.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.00
    ACD/KOC (pH 5.5): 1582.62
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.00
    ACD/KOC (pH 7.4): 1582.62
    Polar Surface Area: 93 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 350.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.1819
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0579
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9405  (months      )
   Biowin4 (Primary Survey Model) :   3.4773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9104
 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):  2.13E-009 Pa (1.6E-011 mm Hg)
  Log Koa (Koawin est  ): 15.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+003 
       Octanol/air (Koa) model:  1.52E+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 = 147.3002 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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    :  1.107E+004
      Log Koc:  4.044 

 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 = 2.780 (BCF = 602)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.571E+009  hours   (3.988E+008 days)
    Half-Life from Model Lake : 1.044E+011  hours   (4.35E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0241          1.74         1000       
   Water     9.88            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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