ChemSpider 2D Image | sulfaperin | C11H12N4O2S

sulfaperin

  • Molecular FormulaC11H12N4O2S
  • Average mass264.304 Da
  • Monoisotopic mass264.068085 Da
  • ChemSpider ID62158

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1399
209-976-4 [EINECS]
2-Sulfanilamido-5-methylpyrimidine
4-Amino-N-(5-methyl-2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(5-méthyl-2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(5-methyl-2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
5-25-10-00192 [Beilstein]
5-25-10-00192 (Beilstein Handbook Reference) [Beilstein]
599-88-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
AIDS110711 [DBID]
AIDS-110711 [DBID]
BRN 0249118 [DBID]
BT 325 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. ChEBI CHEBI:131722

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 519.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±30.7 °C
Index of Refraction: 1.660
Molar Refractivity: 67.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 37.56
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.35
Polar Surface Area: 106 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 183.6±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) =  0.21
    Log Kow (Exper. database match) =  0.34
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    MP  (exp database):  262.5 deg C
    Subcooled liquid VP: 8.9E-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):  1.008e+004
       log Kow used: 0.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); pH 5.5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4509.8 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  MERCK INDEX (1996); pH 5.5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.694E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (exp database)
  Log Kaw used:  -8.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.1116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3861
 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):  0.000119 Pa (8.9E-007 mm Hg)
  Log Koa (Koawin est  ): 8.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  7.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.00596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1341 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (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: 0.34 (expkow database)

 Volatilization from Water:
    Henry LC:  1.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.439E+006  hours   (2.266E+005 days)
    Half-Life from Model Lake : 5.934E+007  hours   (2.472E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0266          10.6         1000       
   Water     45.2            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 970 hr




                    

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