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Search term: MF = 'C_{10}H_{12}N_{2}O_{4}S'
ChemSpider 2D Image | N-Cyclopropyl-4-methyl-3-nitrobenzenesulfonamide | C10H12N2O4S

N-Cyclopropyl-4-methyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC10H12N2O4S
  • Average mass256.278 Da
  • Monoisotopic mass256.051788 Da
  • ChemSpider ID2221223

More details:

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

Benzenesulfonamide, N-cyclopropyl-4-methyl-3-nitro- [ACD/Index Name]
N-Cyclopropyl-4-methyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-Cyclopropyl-4-méthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-4-methyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
676583-30-5 [RN]
MFCD04215070
N-CYCLOPROPYL-4-METHYL-3-NITROBENZENE-1-SULFONAMIDE
N-Cyclopropyl-4-methyl-3-nitro-benzenesulfonamide

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

ZINC05012582 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 409.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.7±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.40
ACD/KOC (pH 5.5): 198.65
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.40
ACD/KOC (pH 7.4): 198.61
Polar Surface Area: 100 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 176.5±5.0 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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  175
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.478E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3752
   Biowin2 (Non-Linear Model)     :   0.0716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1199
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2366
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 8.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8744 E-12 cm3/molecule-sec
      Half-Life =    12.232 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  294.9
      Log Koc:  2.470 

 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 = 0.838 (BCF = 6.888)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.985E+005  hours   (1.244E+004 days)
    Half-Life from Model Lake : 3.256E+006  hours   (1.357E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0325          294          1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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