ChemSpider 2D Image | N-{4-[2-(2-Furoyl)hydrazino]-4-oxobutyl}-N-methyl-4-nitrobenzenesulfonamide | C16H18N4O7S

N-{4-[2-(2-Furoyl)hydrazino]-4-oxobutyl}-N-methyl-4-nitrobenzenesulfonamide

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID1656254

More details:

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

2-Furancarboxylic acid, 2-[4-[methyl[(4-nitrophenyl)sulfonyl]amino]-1-oxobutyl]hydrazide [ACD/Index Name]
N-{4-[2-(2-Furoyl)hydrazino]-4-oxobutyl}-N-methyl-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-{4-[2-(2-Furoyl)hydrazino]-4-oxobutyl}-N-méthyl-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-{4-[2-(2-Furoyl)hydrazino]-4-oxobutyl}-N-methyl-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
N-{3-[N`-(FURAN-2-CARBONYL)HYDRAZINECARBONYL]PROPYL}-N-METHYL-4-NITROBENZENE-1-SULFONAMIDE
N-{3-[N`-(FURAN-2-CARBONYL)HYDRAZINECARBONYL]PROPYL}-N-METHYL-4-NITROBENZENESULFONAMIDE

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

ZINC02862500 [DBID]

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: 1.591
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 110.72
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.03
ACD/KOC (pH 7.4): 110.54
Polar Surface Area: 163 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 289.8±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-012 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):  440.3
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13570 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -15.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2471
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1226  (months      )
   Biowin4 (Primary Survey Model) :   3.1472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8632
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0476
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 15.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  1.86E+003 
   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 =  65.2624 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.967 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    :  7208
      Log Koc:  3.858 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+014  hours   (5.425E+012 days)
    Half-Life from Model Lake :  1.42E+015  hours   (5.918E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00011         3.93         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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