ChemSpider 2D Image | 6-methyl-5-(piperidin-1-ylmethyl)pyrimidine-2,4-diol | C11H17N3O2

6-methyl-5-(piperidin-1-ylmethyl)pyrimidine-2,4-diol

  • Molecular FormulaC11H17N3O2
  • Average mass223.272 Da
  • Monoisotopic mass223.132080 Da
  • ChemSpider ID203862

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-(1-piperidinylmethyl)- [ACD/Index Name]
6-Methyl-5-(1-piperidinylmethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Methyl-5-(1-piperidinylmethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Méthyl-5-(1-pipéridinylméthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-Methyl-5-(piperidin-1-ylmethyl)pyrimidine-2,4(1H,3H)-dione
6-methyl-5-(piperidin-1-ylmethyl)pyrimidine-2,4-diol
23213-34-5 [RN]
2635-84-9 [RN]
6-methyl-5-(piperidin-1-ylmethyl)-2,4-pyrimidinediol
6-methyl-5-[(piperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124520 [DBID]
AIDS-124520 [DBID]
BAS 01218707 [DBID]
NSC 36419 [DBID]
NSC32807 [DBID]
NSC36419 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 223.7±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -2.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 175.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  6932
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10457 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4360
   Biowin2 (Non-Linear Model)     :   0.0843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8924
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 12.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5294 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249
      Log Koc:  2.396 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.026E+009  hours   (3.344E+008 days)
    Half-Life from Model Lake : 8.756E+010  hours   (3.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.14e-005       1.32         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


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