ChemSpider 2D Image | Ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate | C10H9ClN2O2S

Ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID1577092

More details:

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

101667-98-5 [RN]
4-Chloro-5-méthylthiéno[2,3-d]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-4-chlor-5-methylthieno[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
MFCD01097096 [MDL number]
Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-, ethyl ester [ACD/Index Name]
[101667-98-5] [RN]
AC1M1RKS
AC1Q32C3
ACMC-20a66d
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02641088 [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: 374.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.2±26.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.57
    ACD/KOC (pH 5.5): 585.26
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.57
    ACD/KOC (pH 7.4): 585.26
    Polar Surface Area: 80 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 182.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-005 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):  174
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.911E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -5.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6718
   Biowin2 (Non-Linear Model)     :   0.8813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0849
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 8.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3719 E-12 cm3/molecule-sec
      Half-Life =     1.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.4
      Log Koc:  2.416 

 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 = 1.190 (BCF = 15.49)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+004  hours   (572.3 days)
    Half-Life from Model Lake :   1.5E+005  hours   (6249 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.374           30.7         1000       
   Water     19              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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