ChemSpider 2D Image | Ethyl 2-({2-[(4-acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-amino-5-pyrimidinecarboxylate | C17H19N5O4S

Ethyl 2-({2-[(4-acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-amino-5-pyrimidinecarboxylate

  • Molecular FormulaC17H19N5O4S
  • Average mass389.429 Da
  • Monoisotopic mass389.115784 Da
  • ChemSpider ID2398322

More details:

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

2-({2-[(4-Acétamidophényl)amino]-2-oxoéthyl}sulfanyl)-4-amino-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-[[2-[[4-(acetylamino)phenyl]amino]-2-oxoethyl]thio]-4-amino-, ethyl ester [ACD/Index Name]
Ethyl 2-({2-[(4-acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-amino-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-2-({2-[(4-acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-amino-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-[(4-Acetylamino-phenylcarbamoyl)-methylsulfanyl]-4-amino-pyrimidine-5-carboxylic acid ethyl ester
ethyl 2-[(2-{[4-(acetylamino)phenyl]amino}-2-oxoethyl)sulfanyl]-4-aminopyrimidine-5-carboxylate
ETHYL 4-AMINO-2-({[(4-ACETAMIDOPHENYL)CARBAMOYL]METHYL}SULFANYL)PYRIMIDINE-5-CARBOXYLATE

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

BAS 03203595 [DBID]
ZINC05027222 [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: 709.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 383.2±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.21
ACD/KOC (pH 5.5): 360.52
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.21
ACD/KOC (pH 7.4): 360.58
Polar Surface Area: 162 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 278.7±5.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-015  (Modified Grain method)
    Subcooled liquid VP: 2.3E-012 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):  323.7
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -19.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9229
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.8173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9899
 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):  3.07E-010 Pa (2.3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+003 
       Octanol/air (Koa) model:  6.56E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7752 E-12 cm3/molecule-sec
      Half-Life =     0.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  632.2
      Log Koc:  2.801 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.239 (BCF = 1.733)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.601E+017  hours   (3.167E+016 days)
    Half-Life from Model Lake : 8.292E+018  hours   (3.455E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.23e-008       18.6         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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