ChemSpider 2D Image | 4-(Dimethylamino)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}sulfamoyl)pyridinium | C12H20N3O4S

4-(Dimethylamino)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}sulfamoyl)pyridinium

  • Molecular FormulaC12H20N3O4S
  • Average mass302.369 Da
  • Monoisotopic mass302.116913 Da
  • ChemSpider ID9601470

  • Charge - Charge

More details:

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

4-(Dimethylamino)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}sulfamoyl)pyridinium [ACD/IUPAC Name]
4-(Dimethylamino)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}sulfamoyl)pyridinium [German] [ACD/IUPAC Name]
4-(Diméthylamino)-1-({[(2-méthyl-2-propanyl)oxy]carbonyl}sulfamoyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-(dimethylamino)-1-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 88 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-007  (Modified Grain method)
    Subcooled liquid VP: 7.5E-006 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):  225.8
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2144
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0641  (months      )
   Biowin4 (Primary Survey Model) :   2.9700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1697
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3526
 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):  0.001 Pa (7.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0978 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9093 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.2
      Log Koc:  2.464 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.206E+002  L/mol-sec
  Kb Half-Life at pH 8:      16.030  minutes
  Kb Half-Life at pH 7:       2.672  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.852 (BCF = 7.115)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.021E+008  hours   (2.926E+007 days)
    Half-Life from Model Lake :  7.66E+009  hours   (3.191E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       1.17e-005       3.38         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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