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Search term: MF = 'C_{14}H_{13}N_{5}O_{5}S'
ChemSpider 2D Image | N-Carbamimidoyl-4-[(E)-(2-hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide | C14H13N5O5S

N-Carbamimidoyl-4-[(E)-(2-hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide

  • Molecular FormulaC14H13N5O5S
  • Average mass363.349 Da
  • Monoisotopic mass363.063751 Da
  • ChemSpider ID21348986

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonamide, N-(aminoiminomethyl)-4-[[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino]- [ACD/Index Name]
N-Carbamimidoyl-4-[(E)-(2-hydroxy-5-nitrobenzyliden)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
N-Carbamimidoyl-4-[(E)-(2-hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide [ACD/IUPAC Name]
N-Carbamimidoyl-4-[(E)-(2-hydroxy-5-nitrobenzylidène)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N-Carbamimidoyl-4-{[(E)-(2-hydroxy-5-nitrophenyl)methylene]amino}benzenesulfonamide
({4-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl]phenyl}sulfonyl)aminocarboxam idine
({4-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl]phenyl}sulfonyl)aminocarboxamidine
(E)-N-carbamimidoyl-4-((2-hydroxy-5-nitrobenzylidene)amino)benzenesulfonamide
327167-29-3 [RN]
N-[amino(imino)methyl]-4-{[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino}benzenesulfonamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 618.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 327.7±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 3.54
    ACD/KOC (pH 5.5): 67.61
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.58
    Polar Surface Area: 183 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 76.7±7.0 dyne/cm
    Molar Volume: 226.9±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  2908
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -18.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3853
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4444
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0678
 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):  5.19E-009 Pa (3.89E-011 mm Hg)
  Log Koa (Koawin est  ): 19.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  578 
       Octanol/air (Koa) model:  2.61E+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 =  28.5496 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.496 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    :  1.141E+005
      Log Koc:  5.057 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.191E+016  hours   (2.163E+015 days)
    Half-Life from Model Lake : 5.663E+017  hours   (2.359E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.05e-008       8.99         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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