ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-3-nitrobenzenesulfonamide | C12H14N4O4S

N-[3-(1H-Imidazol-1-yl)propyl]-3-nitrobenzenesulfonamide

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID2225318

More details:

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

Benzenesulfonamide, N-[3-(1H-imidazol-1-yl)propyl]-3-nitro- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
(3-imidazolylpropyl)[(3-nitrophenyl)sulfonyl]amine
N-(3-Imidazol-1-yl-propyl)-3-nitro-benzenesulfonamide
N-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-NITROBENZENE-1-SULFONAMIDE
N-[3-(IMIDAZOL-1-YL)PROPYL]-3-NITROBENZENESULFONAMIDE

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

ZINC04678710 [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: 563.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.3±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 59.66
Polar Surface Area: 118 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 214.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-008 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):  272.2
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.645E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -9.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2948
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1929
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0320
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 10.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.638 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2980 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2057
      Log Koc:  3.313 

 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 = 0.385 (BCF = 2.428)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+008  hours   (6.131E+006 days)
    Half-Life from Model Lake : 1.605E+009  hours   (6.688E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00419         5.21         1000       
   Water     34.7            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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