ChemSpider 2D Image | N~2~-[2-(Butylamino)-5-sulfamoylphenyl]-N-(4-ethylphenyl)alaninamide | C21H30N4O3S

N2-[2-(Butylamino)-5-sulfamoylphenyl]-N-(4-ethylphenyl)alaninamide

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID3811825

More details:

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

N2-[2-(Butylamino)-5-sulfamoylphenyl]-N-(4-ethylphenyl)alaninamid [German] [ACD/IUPAC Name]
N2-[2-(Butylamino)-5-sulfamoylphenyl]-N-(4-ethylphenyl)alaninamide [ACD/IUPAC Name]
N2-[2-(Butylamino)-5-sulfamoylphényl]-N-(4-éthylphényl)alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-[[5-(aminosulfonyl)-2-(butylamino)phenyl]amino]-N-(4-ethylphenyl)- [ACD/Index Name]
2-{[2-(BUTYLAMINO)-5-SULFAMOYLPHENYL]AMINO}-N-(4-ETHYLPHENYL)PROPANAMIDE

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: 1.615
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 79.49
ACD/KOC (pH 5.5): 774.89
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.87
ACD/KOC (pH 7.4): 856.61
Polar Surface Area: 122 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 334.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  4.116
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.928E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -16.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.1629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1736  (months      )
   Biowin4 (Primary Survey Model) :   3.4331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6212
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7215
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 19.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  5.28E+006 
   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 =  58.6453 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.189 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    :  1.557E+005
      Log Koc:  5.192 

 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 = 1.785 (BCF = 60.97)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.206E+014  hours   (2.586E+013 days)
    Half-Life from Model Lake : 6.771E+015  hours   (2.821E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       7.48e-007       4.38         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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