ChemSpider 2D Image | N-[4-(Allylsulfamoyl)phenyl]-2-(1-naphthyl)acetamide | C21H20N2O3S

N-[4-(Allylsulfamoyl)phenyl]-2-(1-naphthyl)acetamide

  • Molecular FormulaC21H20N2O3S
  • Average mass380.460 Da
  • Monoisotopic mass380.119476 Da
  • ChemSpider ID2260665

More details:

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

1-Naphthaleneacetamide, N-[4-[(2-propen-1-ylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(Allylsulfamoyl)phenyl]-2-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(Allylsulfamoyl)phenyl]-2-(1-naphthyl)acetamide [ACD/IUPAC Name]
N-[4-(Allylsulfamoyl)phényl]-2-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
1-naphthaleneacetamide, N-[4-[(2-propenylamino)sulfonyl]phenyl]-
2-(naphthalen-1-yl)-N-[4-(prop-2-en-1-ylsulfamoyl)phenyl]acetamide
2-(NAPHTHALEN-1-YL)-N-{4-[(PROP-2-EN-1-YL)SULFAMOYL]PHENYL}ACETAMIDE
2-naphthalen-1-yl-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
2-naphthyl-N-{4-[(prop-2-enylamino)sulfonyl]phenyl}acetamide
819065-45-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04856055 [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: 1.652
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.30
    ACD/KOC (pH 5.5): 2395.15
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.19
    ACD/KOC (pH 7.4): 2394.43
    Polar Surface Area: 84 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 296.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-013  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  0.7454
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8312
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0979
 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):  1.05E-008 Pa (7.91E-011 mm Hg)
  Log Koa (Koawin est  ): 16.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  284 
       Octanol/air (Koa) model:  1.28E+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 =  92.0140 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  8.303E+004
      Log Koc:  4.919 

 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 = 2.667 (BCF = 464.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+011  hours   (4.326E+009 days)
    Half-Life from Model Lake : 1.133E+012  hours   (4.719E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000965        2.49         1000       
   Water     8               1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.83            1.3e+004     0          
     Persistence Time: 3e+003 hr

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