ChemSpider 2D Image | 2-benzenesulfonamidopyrimidine | C10H9N3O2S

2-benzenesulfonamidopyrimidine

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID134140

More details:

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

16699-12-0 [RN]
2-benzenesulfonamidopyrimidine
Benzenesulfonamide, N-2-pyrimidinyl- [ACD/Index Name]
N-(2-Pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(pyrimidin-2-yl)benzenesulfonamide
(phenylsulfonyl)pyrimidin-2-ylamine
2-(N-(Phenylsulfonyl)amino)pyrimidine
AC1L47UZ
More...

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

56U088AYD6 [DBID]
A0793/0037122 [DBID]
AG-690/33036027 [DBID]
BAS 00118210 [DBID]
CBDivE_011066 [DBID]
UNII:56U088AYD6 [DBID]
UNII-56U088AYD6 [DBID]
ZINC00029133 [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: 443.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.7±24.0 °C
    Index of Refraction: 1.641
    Molar Refractivity: 59.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 60.01
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.73
    Polar Surface Area: 80 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 69.5±3.0 dyne/cm
    Molar Volume: 165.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  9123
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7145.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -4.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.8126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0780
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 5.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  5.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  4.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4487 E-12 cm3/molecule-sec
      Half-Life =     1.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.7
      Log Koc:  2.067 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2006  hours   (83.59 days)
    Half-Life from Model Lake : 2.201E+004  hours   (917.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            47.1         1000       
   Water     49.6            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 667 hr

    Click to predict properties on the Chemicalize site


    Advertisement