ChemSpider 2D Image | Ethyl 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]acetate | C8H11N3O3S

Ethyl 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]acetate

  • Molecular FormulaC8H11N3O3S
  • Average mass229.256 Da
  • Monoisotopic mass229.052109 Da
  • ChemSpider ID273493

More details:

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

[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
36162-16-0 [RN]
acetic acid, 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-, ethyl ester
Acetic acid, 2-[(6-amino-1,4-dihydro-4-oxo-2-pyrimidinyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]acetate
Ethyl-[(6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-acetic acid ethyl ester
(4-Amino-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid ethyl ester
ethyl [(4-amino-6-hydroxy-2-pyrimidinyl)thio]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2782/0117660 [DBID]
A2795/0118127 [DBID]
BAS 02563088 [DBID]
EU-0019801 [DBID]
MLS000089951 [DBID]
NSC211603 [DBID]
SMR000082842 [DBID]
ZINC00054375 [DBID]
ZINC01749181 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 358.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.6±30.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.22
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.80
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.90
    Polar Surface Area: 119 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 59.7±7.0 dyne/cm
    Molar Volume: 153.8±7.0 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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  2.859e+005
       log Kow used: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.429E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8572  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5126
   Biowin6 (MITI Non-Linear Model):   0.2642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0841
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5695 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530
      Log Koc:  2.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.518E+011  hours   (2.716E+010 days)
    Half-Life from Model Lake : 7.111E+012  hours   (2.963E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.11e-007       2.51         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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