ChemSpider 2D Image | Ethyl 4-amino-2-[(4-methylbenzyl)sulfanyl]-5-pyrimidinecarboxylate | C15H17N3O2S

Ethyl 4-amino-2-[(4-methylbenzyl)sulfanyl]-5-pyrimidinecarboxylate

  • Molecular FormulaC15H17N3O2S
  • Average mass303.379 Da
  • Monoisotopic mass303.104156 Da
  • ChemSpider ID662789

More details:

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

4-Amino-2-[(4-méthylbenzyl)sulfanyl]-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-amino-2-[[(4-methylphenyl)methyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl 4-amino-2-[(4-methylbenzyl)sulfanyl]-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-amino-2-[(4-methylbenzyl)sulfanyl]-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-Amino-2-(4-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
667430-96-8 [RN]
AC1LFPXK
AGN-PC-0JVZN3
CHEMBL1458972
ethyl 4-amino-2-[(4-methylbenzyl)sulfanyl]pyrimidine-5-carboxylate
More...

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

AJ-292/42226228 [DBID]
EU-0050514 [DBID]
MLS000063367 [DBID]
SMR000075078 [DBID]
ZINC00217385 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 483.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±27.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 83.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1116.75
    ACD/KOC (pH 5.5): 5287.88
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1117.15
    ACD/KOC (pH 7.4): 5289.76
    Polar Surface Area: 103 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 237.5±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  3.694
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.06 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 :   8.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -10.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5982
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0723
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1797
 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):  0.000106 Pa (7.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  84.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.505 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3367 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  873.1
      Log Koc:  2.941 

 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 = 2.457 (BCF = 286.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+009  hours   (4.769E+007 days)
    Half-Life from Model Lake : 1.249E+010  hours   (5.202E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.52e-005       16.7         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement