ChemSpider 2D Image | Ethyl 4-amino-2-(benzylsulfanyl)-5-pyrimidinecarboxylate | C14H15N3O2S

Ethyl 4-amino-2-(benzylsulfanyl)-5-pyrimidinecarboxylate

  • Molecular FormulaC14H15N3O2S
  • Average mass289.353 Da
  • Monoisotopic mass289.088501 Da
  • ChemSpider ID220465

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

4-Amino-2-(benzylsulfanyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl 4-amino-2-(benzylsulfanyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-amino-2-(benzylsulfanyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-amino-2-(benzylthio)pyrimidine-5-carboxylic acid ethyl ester
4-Amino-2-benzylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
5-pyrimidinecarboxylic acid, 1,4-dihydro-4-imino-2-[(phenylmethyl)thio]-, ethyl ester
7149-62-4 [RN]
7202-71-3 [RN]
ETHYL 2-(BENZYLSULFANYL)-4-IMINO-1H-PYRIMIDINE-5-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02254460 [DBID]
MLS000099282 [DBID]
NCIOpen2_003791 [DBID]
NSC72266 [DBID]
SMR000073548 [DBID]
ZINC00422101 [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: 472.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.3±25.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 79.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 349.18
    ACD/KOC (pH 5.5): 2300.72
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 349.35
    ACD/KOC (pH 7.4): 2301.82
    Polar Surface Area: 103 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 66.4±5.0 dyne/cm
    Molar Volume: 221.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-006 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):  13.08
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.16 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 :   8.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3148
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 14.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8443 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.1
      Log Koc:  2.732 

 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 = 2.036 (BCF = 108.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+009  hours   (5.136E+007 days)
    Half-Life from Model Lake : 1.345E+010  hours   (5.603E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.02e-005       18.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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