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Search term: MF = 'C_{15}H_{16}N_{4}O_{5}S'

ChemSpider 2D Image | Ethyl ({4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}amino)(oxo)acetate | C15H16N4O5S

Ethyl ({4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}amino)(oxo)acetate

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID1695685

More details:






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

({4-[(4-Méthyl-2-pyrimidinyl)sulfamoyl]phényl}amino)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-[[(4-methyl-2-pyrimidinyl)amino]sulfonyl]phenyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl ({4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}amino)(oxo)acetate [ACD/IUPAC Name]
Ethyl-({4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}amino)(oxo)acetat [German] [ACD/IUPAC Name]
349085-81-0 [RN]
acetic acid, [[4-[[(4-methyl-2-pyrimidinyl)amino]sulfonyl]phenyl]amino]oxo-, ethyl ester
ethyl ({4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}amino)(oxo)acetate
ETHYL ({4-[(4-METHYLPYRIMIDIN-2-YL)SULFAMOYL]PHENYL}CARBAMOYL)FORMATE
ethyl [(4-{[(4-methyl-2-pyrimidinyl)amino]sulfonyl}phenyl)amino](oxo)acetate
ethyl [(4-{[(4-methylpyrimidin-2-yl)amino]sulfonyl}phenyl)amino](oxo)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02066674 [DBID]
BIM-0045809.P001 [DBID]
CBMicro_045773 [DBID]
ZINC02950915 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.95
ACD/KOC (pH 5.5): 107.02
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.15
Polar Surface Area: 136 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 250.9±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.69E-010 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):  387.2
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1855.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.034E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5579
 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):  7.59E-008 Pa (5.69E-010 mm Hg)
  Log Koa (Koawin est  ): 12.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.5 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0539 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  72.94
      Log Koc:  1.863 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+011  hours   (4.393E+009 days)
    Half-Life from Model Lake :  1.15E+012  hours   (4.793E+010 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       0.000376        10.7         1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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