ChemSpider 2D Image | Ethyl 4-chloro-5-methyl-2-(1-piperidinylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate | C16H20ClN3O2S

Ethyl 4-chloro-5-methyl-2-(1-piperidinylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC16H20ClN3O2S
  • Average mass353.867 Da
  • Monoisotopic mass353.096466 Da
  • ChemSpider ID1882222

More details:

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

4-Chloro-5-méthyl-2-(1-pipéridinylméthyl)thiéno[2,3-d]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
851879-24-8 [RN]
Ethyl 4-chloro-5-methyl-2-(1-piperidinylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
Ethyl-4-chlor-5-methyl-2-(1-piperidinylmethyl)thieno[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-2-(1-piperidinylmethyl)-, ethyl ester [ACD/Index Name]
ethyl 4-chloro-5-methyl-2-[(piperidin-1-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
MFCD06654952 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 178.51
ACD/KOC (pH 5.5): 1072.08
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 473.75
ACD/KOC (pH 7.4): 2845.30
Polar Surface Area: 84 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 268.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  107.9
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.38 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 :   3.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4202
   Biowin2 (Non-Linear Model)     :   0.1683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0211  (months      )
   Biowin4 (Primary Survey Model) :   3.0443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0587
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5019
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5296 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7536
      Log Koc:  3.877 

 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 = 1.774 (BCF = 59.4)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.853E+007  hours   (1.189E+006 days)
    Half-Life from Model Lake : 3.113E+008  hours   (1.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000838        2.26         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.415           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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