ChemSpider 2D Image | N-(2-{4-[(azepan-1-ylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylisoxazole-3-carboxamide | C20H27N5O5S

N-(2-{4-[(azepan-1-ylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylisoxazole-3-carboxamide

  • Molecular FormulaC20H27N5O5S
  • Average mass449.524 Da
  • Monoisotopic mass449.173279 Da
  • ChemSpider ID30380

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

1-(Hexahydro-1H-azepin-1-yl)-3-[[p-[2-(5-methyl-3-isoxazolecarboxamido)ethyl]phenyl]sulfonyl]urea
246-579-5 [EINECS]
3-Isoxazolecarboxamide, N-[2-[4-[[[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl- [ACD/Index Name]
4-[4-[b-(5-Methylisoxazole-3-carboxamido)ethyl]phenylsulfonyl]-1,1-hexamethylenesemicarbazide
N-(2-{4-[(1-Azepanylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methyl-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(2-{4-[(1-Azepanylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methyl-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
N-(2-{4-[(1-Azépanylcarbamoyl)sulfamoyl]phényl}éthyl)-5-méthyl-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
N-(2-{4-[(azepan-1-ylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methyl-1,2-oxazole-3-carboxamide
N-(2-{4-[(azepan-1-ylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylisoxazole-3-carboxamide
N-[2-[4-[[[[(Hexahydro-1H-azepin-1-yl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl-3-isoxazolecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0592109 [DBID]
BS 4231 [DBID]
FBB 4231 [DBID]
RP 22410 [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: 1.617
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.43
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 327.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    MP  (exp database):  189 deg C
    Subcooled liquid VP: 5.24E-013 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):  10.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2239.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.481E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -19.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8530
   Biowin2 (Non-Linear Model)     :   0.6156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0019  (months      )
   Biowin4 (Primary Survey Model) :   3.2675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6769
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3966
 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):  6.99E-011 Pa (5.24E-013 mm Hg)
  Log Koa (Koawin est  ): 21.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+004 
       Octanol/air (Koa) model:  1.38E+009 
   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 =  51.5645 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.489 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    :  1.302E+005
      Log Koc:  5.115 

 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 = 1.228 (BCF = 16.92)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.995E+017  hours   (3.748E+016 days)
    Half-Life from Model Lake : 9.813E+018  hours   (4.089E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.44e-009       4.98         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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