ChemSpider 2D Image | 1-(4,6-Dimethyl-2-pyrimidinyl)-3-piperidinecarboxylic acid | C12H17N3O2

1-(4,6-Dimethyl-2-pyrimidinyl)-3-piperidinecarboxylic acid

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID565163

More details:






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

1-(4,6-Dimethyl-2-pyrimidinyl)-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(4,6-Dimethyl-2-pyrimidinyl)-3-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
3-Piperidinecarboxylic acid, 1-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
841222-87-5 [RN]
Acide 1-(4,6-diméthyl-2-pyrimidinyl)-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[841222-87-5] [RN]
1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-
1-(4,6-Dimethylpyrimidin-2-yl)-piperidine-3-carboxylic acid
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05251621 [DBID]
BAS 07441663 [DBID]
MLS000074940 [DBID]
SMR000008024 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 229.0±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 192.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  417
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12240 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.612E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6123
   Biowin2 (Non-Linear Model)     :   0.3191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3316
 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):  0.00343 Pa (2.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000875 
       Octanol/air (Koa) model:  0.00159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0307 
       Mackay model           :  0.0655 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0044 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.68
      Log Koc:  1.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.832E+005  hours   (2.43E+004 days)
    Half-Life from Model Lake : 6.362E+006  hours   (2.651E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0112          1.77         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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