Found 1 result

Search term: HWRUOPCDGPXWRR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-Amino-N-(5-chloro-2-pyrimidinyl)benzenesulfonamide | C10H9ClN4O2S

3-Amino-N-(5-chloro-2-pyrimidinyl)benzenesulfonamide

  • Molecular FormulaC10H9ClN4O2S
  • Average mass284.722 Da
  • Monoisotopic mass284.013458 Da
  • ChemSpider ID61710

More details:






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

3-Amino-N-(5-chlor-2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3-Amino-N-(5-chloro-2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
3-Amino-N-(5-chloro-2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
565-36-6 [RN]
Benzenesulfonamide, 3-amino-N-(5-chloro-2-pyrimidinyl)- [ACD/Index Name]
2-(m-Aminobenzenesulfonamido)-5-chloropyrimidine
209-277-4 [EINECS]
2-Metanilamido-5-chloropyrimidine
3-Amino-N-(5-chloropyrimidin-2-yl)benzenesulfonamide
3-amino-N-5-chloropyrimidin-2-ylbenzenesulphonamide
More...

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

AI3-17253 [DBID]
AIDS029277 [DBID]
AIDS-029277 [DBID]
BRN 0261399 [DBID]
NSC 326060 [DBID]
NSC 34646 [DBID]
NSC326060 [DBID]
NSC34646 [DBID]
WR 6010 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 554.9±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±31.8 °C
Index of Refraction: 1.683
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 29.66
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 106 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 83.4±3.0 dyne/cm
Molar Volume: 179.2±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  8235
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3310.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.368E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1958
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2284  (months      )
   Biowin4 (Primary Survey Model) :   3.1632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2371
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  7.92E-005 Pa (5.94E-007 mm Hg)
  Log Koa (Koawin est  ): 8.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  0.00831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2795 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306
      Log Koc:  2.486 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.444E+006  hours   (3.518E+005 days)
    Half-Life from Model Lake : 9.211E+007  hours   (3.838E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00381         11           1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement