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ChemSpider 2D Image | N-((4-Aminophenyl)sulfonyl)-N-(4,6-dimethyl-2-pyrimidinyl)acetamide | C14H16N4O3S

N-((4-Aminophenyl)sulfonyl)-N-(4,6-dimethyl-2-pyrimidinyl)acetamide

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID97127

More details:

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

Acetamide, N-((4-aminophenyl)sulfonyl)-N-(4,6-dimethyl-2-pyrimidinyl)-
Acetamide, N-[(4-aminophenyl)sulfonyl]-N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
N-((4-Aminophenyl)sulfonyl)-N-(4,6-dimethyl-2-pyrimidinyl)acetamide
N-[(4-Aminophenyl)sulfonyl]-N-(4,6-dimethyl-2-pyrimidinyl)acetamid [German] [ACD/IUPAC Name]
N-[(4-Aminophenyl)sulfonyl]-N-(4,6-dimethyl-2-pyrimidinyl)acetamide [ACD/IUPAC Name]
N-[(4-Aminophényl)sulfonyl]-N-(4,6-diméthyl-2-pyrimidinyl)acétamide [French] [ACD/IUPAC Name]
35255-37-9 [RN]
Acetylsulfadimidine
N-((4-Aminophenyl)sulfonyl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
N-((4-AMINOPHENYL)SULFONYL)-N-(4,6-DIMETHYL-PYRIMIDIN-2-YL)ACETAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 550.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.6±30.7 °C
Index of Refraction: 1.625
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 45.11
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.11
Polar Surface Area: 115 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 232.0±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  662.7
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.669E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4706
   Biowin2 (Non-Linear Model)     :   0.0917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2065  (months      )
   Biowin4 (Primary Survey Model) :   3.1401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7420
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 10.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3702 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.8
      Log Koc:  2.601 

 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 = 0.335 (BCF = 2.163)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+008  hours   (7.49E+006 days)
    Half-Life from Model Lake : 1.961E+009  hours   (8.17E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00426         7.69         1000       
   Water     38              1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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