ChemSpider 2D Image | 3-[{(4E)-4-[(5-Bromo-2-pyridinyl)hydrazono]-3-oxo-1,5-cyclohexadien-1-yl}(propyl)amino]-1-propanesulfonic acid | C17H21BrN4O4S

3-[{(4E)-4-[(5-Bromo-2-pyridinyl)hydrazono]-3-oxo-1,5-cyclohexadien-1-yl}(propyl)amino]-1-propanesulfonic acid

  • Molecular FormulaC17H21BrN4O4S
  • Average mass457.342 Da
  • Monoisotopic mass456.046692 Da
  • ChemSpider ID7851364

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Propanesulfonic acid, 3-[[(4E)-4-[2-(5-bromo-2-pyridinyl)hydrazinylidene]-3-oxo-1,5-cyclohexadien-1-yl]propylamino]- [ACD/Index Name]
3-[{(4E)-4-[(5-Brom-2-pyridinyl)hydrazono]-3-oxo-1,5-cyclohexadien-1-yl}(propyl)amino]-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-[{(4E)-4-[(5-Bromo-2-pyridinyl)hydrazono]-3-oxo-1,5-cyclohexadien-1-yl}(propyl)amino]-1-propanesulfonic acid [ACD/IUPAC Name]
Acide 3-[{(4E)-4-[(5-bromo-2-pyridinyl)hydrazono]-3-oxo-1,5-cyclohexadién-1-yl}(propyl)amino]-1-propanesulfonique [French] [ACD/IUPAC Name]
1-Propanesulfonic acid, 3-((4-((5-bromo-2-pyridinyl)azo)-3-hydroxyphenyl)propylamino)-
2-(5-Bromo-2-pyridylazo)-5-(N-n-propyl-N-3-sulfopropylamino)phenol
2-(5-BROMO-PYRIDIN-2-YLAZO)-5-(N-N-PROPYL-N-3-SULFOPROPYLAMINO)PHENOL
2-(5-BROMO-PYRIDIN-2-YLAZO)-5-[N-N-PROPYL-N-(3-SULFOPROPYL)AMINO]PHENOL
3-{[(4E)-4-[2-(5-BROMOPYRIDIN-2-YL)HYDRAZIN-1-YLIDENE]-3-OXOCYCLOHEXA-1,5-DIEN-1-YL](PROPYL)AMINO}PROPANE-1-SULFONIC ACID
5-Br-Paps

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 300.6±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-015  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  12.73
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.767E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -18.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1748
   Biowin2 (Non-Linear Model)     :   0.0663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7536  (months      )
   Biowin4 (Primary Survey Model) :   2.8826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1916
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4461
 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):  4.97E-011 Pa (3.73E-013 mm Hg)
  Log Koa (Koawin est  ): 18.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+004 
       Octanol/air (Koa) model:  9.46E+005 
   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 = 196.3061 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1052
      Log Koc:  3.022 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+017  hours   (7.672E+015 days)
    Half-Life from Model Lake : 2.009E+018  hours   (8.37E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.19e-007       1.26         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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