ChemSpider 2D Image | Ethyl 4-(5-bromo-2-thienyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C12H13BrN2O3S

Ethyl 4-(5-bromo-2-thienyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC12H13BrN2O3S
  • Average mass345.212 Da
  • Monoisotopic mass343.983032 Da
  • ChemSpider ID2169942

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

4-(5-Bromo-2-thiényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(5-bromo-2-thienyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(5-bromo-2-thienyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 4-(5-bromo-2-thienyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-4-(5-brom-2-thienyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
14757-97-2 [RN]
4-(5-Bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester
4-(5-Bromo-thiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
4-(5-Bromthiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-carbons??ure-ethylester
4-(5-Bromthiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-carbonsäure-ethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

668133_ALDRICH [DBID]
MLS000110047 [DBID]
SMR000105980 [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: 426.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.6±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.23
    ACD/KOC (pH 5.5): 614.72
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 55.15
    ACD/KOC (pH 7.4): 613.85
    Polar Surface Area: 96 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 228.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-009  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  46.66
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.277E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.6244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2526
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7170
 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):  6.65E-005 Pa (4.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  22.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0709 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  875.4
      Log Koc:  2.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+010  hours   (5.192E+008 days)
    Half-Life from Model Lake : 1.359E+011  hours   (5.664E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.34e-006       2.31         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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