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

N-allyl-3-nitro-4-methylbenzenesulfonamide

  • Molecular FormulaC10H12N2O4S
  • Average mass256.278 Da
  • Monoisotopic mass256.051788 Da
  • ChemSpider ID2163814

More details:

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

Benzenesulfonamide, 4-methyl-3-nitro-N-2-propen-1-yl- [ACD/Index Name]
N-allyl-3-nitro-4-methylbenzenesulfonamide
N-Allyl-4-methyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-Allyl-4-methyl-3-nitro-benzenesulfonamide
N-Allyl-4-méthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Allyl-4-methyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
[(4-methyl-3-nitrophenyl)sulfonyl]prop-2-enylamine
4-methyl-3-nitro-N-(prop-2-en-1-yl)benzene-1-sulfonamide
4-methyl-3-nitro-N-(prop-2-en-1-yl)benzenesulfonamide

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

BAS 02197568 [DBID]
BIM-0018202.P001 [DBID]
CBMicro_018038 [DBID]
ZINC04313643 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±30.7 °C
Index of Refraction: 1.561
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.33
ACD/KOC (pH 5.5): 289.99
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.27
ACD/KOC (pH 7.4): 289.08
Polar Surface Area: 100 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 196.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  158.8
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.714
      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)    :  -0.1038
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2306
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2582 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1439
      Log Koc:  3.158 

 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 = 0.876 (BCF = 7.52)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+005  hours   (7369 days)
    Half-Life from Model Lake : 1.929E+006  hours   (8.039E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0454          5.53         1000       
   Water     23.3            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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