ChemSpider 2D Image | 2,5-Difluoro-N-{N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzenesulfonamide | C17H16F2N4O2S

2,5-Difluoro-N-{N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzenesulfonamide

  • Molecular FormulaC17H16F2N4O2S
  • Average mass378.396 Da
  • Monoisotopic mass378.096191 Da
  • ChemSpider ID5533639

More details:

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

2,5-Difluor-N-{N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Difluoro-N-{N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzenesulfonamide [ACD/IUPAC Name]
2,5-Difluoro-N-{N'-[2-(1H-indol-3-yl)éthyl]carbamimidoyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, N-[(E)-amino[[2-(1H-indol-3-yl)ethyl]imino]methyl]-2,5-difluoro- [ACD/Index Name]
1-(2,5-Difluorophenyl)sulfonyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
865273-97-8 [RN]
ERAP1-IN-1
ERAP1-IN-3

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

MLS000697389 [DBID]
SMR000238065 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.1±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 93.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.06
ACD/KOC (pH 5.5): 761.93
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.17
ACD/KOC (pH 7.4): 752.87
Polar Surface Area: 109 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 257.7±7.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.42E-009 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):  10.25
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -14.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9979
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4742  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3194
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 17.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  4.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.4739 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+006
      Log Koc:  6.050 

 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 = 1.652 (BCF = 44.85)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.542E+012  hours   (3.143E+011 days)
    Half-Life from Model Lake : 8.228E+013  hours   (3.428E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       9.39e-008       1.15         1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.64e+003 hr

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