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ChemSpider 2D Image | N-(2,2-Dimethylpropyl)-2-oxo-2H-chromene-6-sulfonamide | C14H17NO4S

N-(2,2-Dimethylpropyl)-2-oxo-2H-chromene-6-sulfonamide

  • Molecular FormulaC14H17NO4S
  • Average mass295.354 Da
  • Monoisotopic mass295.087830 Da
  • ChemSpider ID6337834

More details:

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

2H-1-Benzopyran-6-sulfonamide, N-(2,2-dimethylpropyl)-2-oxo- [ACD/Index Name]
N-(2,2-Dimethylpropyl)-2-oxo-2H-chromen-6-sulfonamid [German] [ACD/IUPAC Name]
N-(2,2-Dimethylpropyl)-2-oxo-2H-chromene-6-sulfonamide [ACD/IUPAC Name]
N-(2,2-Diméthylpropyl)-2-oxo-2H-chromène-6-sulfonamide [French] [ACD/IUPAC Name]
6-{[(2,2-dimethylpropyl)amino]sulfonyl}chromen-2-one
893779-94-7 [RN]
MFCD08142766
N-(2,2-dimethylpropyl)-2-oxochromene-6-sulfonamide

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

ZINC06668548 [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: 468.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.23
ACD/KOC (pH 5.5): 489.93
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.22
ACD/KOC (pH 7.4): 489.83
Polar Surface Area: 81 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 233.8±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 5.37E-007 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):  169.6
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -6.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5972
   Biowin2 (Non-Linear Model)     :   0.7633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.0953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0276
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 9.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8701 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1471
      Log Koc:  3.167 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+005  hours   (1.13E+004 days)
    Half-Life from Model Lake : 2.959E+006  hours   (1.233E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0703          6.04         1000       
   Water     21.2            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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