ChemSpider 2D Image | N-(1-Hydroxy-2-methyl-2-propanyl)-2-nitrobenzenesulfonamide | C10H14N2O5S

N-(1-Hydroxy-2-methyl-2-propanyl)-2-nitrobenzenesulfonamide

  • Molecular FormulaC10H14N2O5S
  • Average mass274.294 Da
  • Monoisotopic mass274.062347 Da
  • ChemSpider ID653584

More details:

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

Benzenesulfonamide, N-(2-hydroxy-1,1-dimethylethyl)-2-nitro- [ACD/Index Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-2-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-méthyl-2-propanyl)-2-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-2-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
1-hydroxy-2-methyl-S-(2-nitrophenyl)propane-2-sulfonamido
N-(2-hydroxy-1,1-dimethylethyl)-2-nitrobenzenesulfonamide

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

CBDivE_006534 [DBID]
ZINC00192462 [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: 457.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.5±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 95.87
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 95.74
Polar Surface Area: 121 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 198.9±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  2380
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -10.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2867
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0204
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0943
 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):  4.72E-006 Pa (3.54E-008 mm Hg)
  Log Koa (Koawin est  ): 11.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.0681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5475 E-12 cm3/molecule-sec
      Half-Life =     2.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.87
      Log Koc:  1.805 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+009  hours   (1.291E+008 days)
    Half-Life from Model Lake :  3.38E+010  hours   (1.408E+009 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       0.000133        56.4         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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