ChemSpider 2D Image | Ebrotidine | C14H17BrN6O2S3

Ebrotidine

  • Molecular FormulaC14H17BrN6O2S3
  • Average mass477.423 Da
  • Monoisotopic mass475.975830 Da
  • ChemSpider ID59279

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

100981-43-9 [RN]
4-Brom-N-[(E)-({2-[({2-[(diaminomethylen)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}imino)methyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-[(E)-({2-[({2-[(diaminomethylene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}imino)methyl]benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-[(E)-({2-[({2-[(diaminométhylène)amino]-1,3-thiazol-4-yl}méthyl)sulfanyl]éthyl}imino)méthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-bromo-N-{(E)-[(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)amino]methylidene}benzenesulfonamide
Benzenesulfonamide, 4-bromo-N-[(E)-[[2-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]ethyl]imino]methyl]- [ACD/Index Name]
Ebrotidina [Spanish] [INN]
Ebrotidine [INN] [Wiki]
Ebrotidinum [Latin] [INN]
N-[[[2-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]ethyl]amino]methylene]-4-bromobenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FI 3542 [DBID]
FI-3542 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 672.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.4±34.3 °C
Index of Refraction: 1.740
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.86
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.45
Polar Surface Area: 198 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 72.3±7.0 dyne/cm
Molar Volume: 275.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-013  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  7.348
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -20.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4099
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0081  (months      )
   Biowin4 (Primary Survey Model) :   3.0054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5078
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2377
 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):  1.01E-008 Pa (7.54E-011 mm Hg)
  Log Koa (Koawin est  ): 23.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  4.01E+010 
   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 =  83.2154 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.423E+005
      Log Koc:  5.925 

 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 = 1.223 (BCF = 16.72)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+019  hours   (1.125E+018 days)
    Half-Life from Model Lake : 2.944E+020  hours   (1.227E+019 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       5.71e-012       3.08         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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