ChemSpider 2D Image | 3-Hydroxy-2,2-dimethyl-N-[4-({[5-(methylamino)-1-naphthyl]sulfonyl}amino)phenyl]propanamide | C22H25N3O4S

3-Hydroxy-2,2-dimethyl-N-[4-({[5-(methylamino)-1-naphthyl]sulfonyl}amino)phenyl]propanamide

  • Molecular FormulaC22H25N3O4S
  • Average mass427.517 Da
  • Monoisotopic mass427.156586 Da
  • ChemSpider ID417717

More details:






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

3-Hydroxy-2,2-dimethyl-N-[4-({[5-(methylamino)-1-naphthyl]sulfonyl}amino)phenyl]propanamid [German] [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethyl-N-[4-({[5-(methylamino)-1-naphthyl]sulfonyl}amino)phenyl]propanamide [ACD/IUPAC Name]
3-Hydroxy-2,2-diméthyl-N-[4-({[5-(méthylamino)-1-naphtyl]sulfonyl}amino)phényl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-hydroxy-2,2-dimethyl-N-[4-[[[5-(methylamino)-1-naphthalenyl]sulfonyl]amino]phenyl]- [ACD/Index Name]
3-Hydroxy-2,2-dimethyl-N-[4-(5-methylamino-naphthalene-1-sulfonylamino)-phenyl]-propionamide
BAY43-9695
Nonnucleosidic HCMV inhibitor

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

AIDS086408 [DBID]
AIDS-086408 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 118.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.78
ACD/KOC (pH 5.5): 552.88
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.23
ACD/KOC (pH 7.4): 546.50
Polar Surface Area: 116 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 312.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-018  (Modified Grain method)
    Subcooled liquid VP: 1.27E-015 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):  16.93
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.884E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -19.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4952
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.3040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2292
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3781
 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):  1.69E-013 Pa (1.27E-015 mm Hg)
  Log Koa (Koawin est  ): 21.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+007 
       Octanol/air (Koa) model:  9.55E+008 
   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 =  65.1772 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 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    :  1.068E+004
      Log Koc:  4.029 

 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 = 0.531 (BCF = 3.394)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+017  hours   (2.916E+016 days)
    Half-Life from Model Lake : 7.634E+018  hours   (3.181E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.51e-005       3.94         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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