ChemSpider 2D Image | Ethyl 1-{[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-3-piperidinecarboxylate | C21H30N4O3S

Ethyl 1-{[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-3-piperidinecarboxylate

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID4164050

More details:

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

1-{[4-(Diéthylamino)-2,5-diméthylthiéno[2,3-d]pyrimidin-6-yl]carbonyl}-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[4-(diethylamino)-2,5-dimethyl-thieno[2,3-d]pyrimidine-6-carbonyl]nipecotic acid ethyl ester

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

ChemDiv1_016979 [DBID]
EU-0099227 [DBID]
MLS000521264 [DBID]
SMR000131672 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 81.22
ACD/KOC (pH 5.5): 601.04
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.82
ACD/KOC (pH 7.4): 1678.55
Polar Surface Area: 104 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 342.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  0.546
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9557  (months      )
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1762
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9797
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 19.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  3.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.7969 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+004
      Log Koc:  4.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.576 (BCF = 376.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.513E+013  hours   (1.464E+012 days)
    Half-Life from Model Lake : 3.832E+014  hours   (1.597E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.12e-007       1.04         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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