ChemSpider 2D Image | TCMDC-125123 | C18H19N3O6S

TCMDC-125123

  • Molecular FormulaC18H19N3O6S
  • Average mass405.425 Da
  • Monoisotopic mass405.099457 Da
  • ChemSpider ID4132725

More details:

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

N-[4-(Allylsulfamoyl)phenyl]-2-(4-nitrophenoxy)propanamid [German] [ACD/IUPAC Name]
N-[4-(Allylsulfamoyl)phenyl]-2-(4-nitrophenoxy)propanamide [ACD/IUPAC Name]
N-[4-(Allylsulfamoyl)phényl]-2-(4-nitrophénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(4-nitrophenoxy)-N-[4-[(2-propen-1-ylamino)sulfonyl]phenyl]- [ACD/Index Name]
TCMDC-125123
2-(4-nitrophenoxy)-N-[4-(prop-2-en-1-ylsulfamoyl)phenyl]propanamide
2-(4-nitrophenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]propanamide
2-(4-nitrophenoxy)-N-{4-[(prop-2-en-1-yl)sulfamoyl]phenyl}propanamide
2-(4-nitrophenoxy)-N-{4-[(prop-2-enylamino)sulfonyl]phenyl}propanamide
880583-88-0 [RN]
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  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 1.218970582 GlaxoSmithKline Malaria Set

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.12
ACD/KOC (pH 5.5): 706.73
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.09
ACD/KOC (pH 7.4): 706.46
Polar Surface Area: 139 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 298.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  1.299
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.172E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.4213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0213  (months      )
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2763
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9713
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 17.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  7.55E+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 =  49.7343 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 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    :  5859
      Log Koc:  3.768 

 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 = 1.959 (BCF = 90.92)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.263E+012  hours   (2.193E+011 days)
    Half-Life from Model Lake : 5.741E+013  hours   (2.392E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.35e-005       4.21         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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