ChemSpider 2D Image | 4-Amino-N,N-dimethylbenzenesulfonamide | C8H12N2O2S

4-Amino-N,N-dimethylbenzenesulfonamide

  • Molecular FormulaC8H12N2O2S
  • Average mass200.258 Da
  • Monoisotopic mass200.061951 Da
  • ChemSpider ID618151

More details:

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

2-(Isobutylsulfanyl)pyrimidine-4,6-diol
2-(Isobutylsulfanyl)pyrimidinediium-4,6-diolate
4(3H)-Pyrimidinone, 6-hydroxy-2-[(2-methylpropyl)thio]- [ACD/Index Name]
4,6-Pyrimidinediol, 2-[(2-methylpropyl)thio]-
4-Amino-N,N-dimethylbenzenesulfonamide [ACD/IUPAC Name]
6-Hydroxy-2-(isobutylsulfanyl)-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Hydroxy-2-(isobutylsulfanyl)-4(3H)-pyrimidinone [ACD/IUPAC Name]
6-Hydroxy-2-(isobutylsulfanyl)-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
2-(2-METHYLPROPYLSULFANYL)PYRIMIDINE-1,3-DIIUM-4,6-DIOLATE
2-(isobutylthio)-4,6-pyrimidinediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02561508 [DBID]
CBDivE_005451 [DBID]
ZINC05080459 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 52.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.95
    ACD/LogD (pH 7.4): -2.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 149.6±7.0 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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  7298
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9450.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.282E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -11.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0211
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8624  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.2752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0284
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  0.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2706 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.07
      Log Koc:  1.399 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.679E+009  hours   (4.033E+008 days)
    Half-Life from Model Lake : 1.056E+011  hours   (4.4E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00198         6.6          1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

    Click to predict properties on the Chemicalize site


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