ChemSpider 2D Image | 2-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine | C12H18N4

2-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

  • Molecular FormulaC12H18N4
  • Average mass218.298 Da
  • Monoisotopic mass218.153152 Da
  • ChemSpider ID10826541

More details:

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

2-(1-Piperidinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin [German] [ACD/IUPAC Name]
2-(1-Piperidinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine [ACD/IUPAC Name]
2-(1-Pipéridinyl)-5,6,7,8-tétrahydropyrido[4,3-d]pyrimidine [French] [ACD/IUPAC Name]
2-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
5,6,7,8-Tetrahydro-2-(1-piperidinyl)pyrido[4,3-d]pyrimidine
929973-80-8 [RN]
Pyrido[4,3-d]pyrimidine, 5,6,7,8-tetrahydro-2-(1-piperidinyl)- [ACD/Index Name]
1-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperidine
2-Piperazin-1-yl-N-pyridin-3-yl-acetamide
2-Piperidin-1-yl-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.9±26.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.45
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.03
    ACD/KOC (pH 7.4): 225.58
    Polar Surface Area: 41 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 191.0±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  1.539e+004
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6469
   Biowin2 (Non-Linear Model)     :   0.3482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0061
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 7.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.000928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2670 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.5
      Log Koc:  2.603 

 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 = 0.532 (BCF = 3.405)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+004  hours   (1750 days)
    Half-Life from Model Lake : 4.582E+005  hours   (1.909E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0939          2.33         1000       
   Water     35.7            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0959          8.1e+003     0          
     Persistence Time: 856 hr

    Click to predict properties on the Chemicalize site


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