ChemSpider 2D Image | ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate | C12H17N3O2

ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID5372797

More details:






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

1-(2-Pyrimidinyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
111247-60-0 [RN]
4-Piperidinecarboxylic acid, 1-(2-pyrimidinyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(2-pyrimidinyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-(pyrimidin-2-yl)piperidine-4-carboxylate
ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
Ethyl-1-(2-pyrimidinyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[111247-60-0] [RN]
1-(2-pyrimidinyl)-4-piperidinecarboxylic acid ethyl ester
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid ethy
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02380034 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21851]
    • Safety:

      20/21/22 Novochemy [NC-21851]
      20/21/36/37/39 Novochemy [NC-21851]
      GHS07; GHS09 Novochemy [NC-21851]
      H332; H403 Novochemy [NC-21851]
      IRRITANT Matrix Scientific 083555
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-21851]
      TBC SynQuest 4H58-1-HX
      Warning Novochemy [NC-21851]
      Xn Novochemy [NC-21851]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 373.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.6±30.7 °C
Index of Refraction: 1.534
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.09
ACD/KOC (pH 5.5): 212.33
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.92
ACD/KOC (pH 7.4): 285.17
Polar Surface Area: 55 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 202.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000303 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):  313.4
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4733.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6045
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4369
   Biowin6 (MITI Non-Linear Model):   0.2622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8474
 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):  0.0404 Pa (0.000303 mm Hg)
  Log Koa (Koawin est  ): 6.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-005 
       Octanol/air (Koa) model:  2.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00268 
       Mackay model           :  0.00591 
       Octanol/air (Koa) model:  0.000174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0530 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.22
      Log Koc:  1.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.066 (BCF = 11.64)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1674  hours   (69.75 days)
    Half-Life from Model Lake : 1.839E+004  hours   (766.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           5.83         1000       
   Water     25.7            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 900 hr




                    

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