ChemSpider 2D Image | 2-Methyl-4-(4-methyl-1-piperidinyl)[1]benzofuro[3,2-d]pyrimidine | C17H19N3O

2-Methyl-4-(4-methyl-1-piperidinyl)[1]benzofuro[3,2-d]pyrimidine

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID578418

More details:

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

2-Methyl-4-(4-methyl-1-piperidinyl)[1]benzofuro[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-4-(4-methyl-1-piperidinyl)[1]benzofuro[3,2-d]pyrimidine [ACD/IUPAC Name]
2-Méthyl-4-(4-méthyl-1-pipéridinyl)[1]benzofuro[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine, 2-methyl-4-(4-methyl-1-piperidinyl)- [ACD/Index Name]
2-methyl-4-(4-methylpiperidin-1-yl)[1]benzofuro[3,2-d]pyrimidine
2-methyl-4-(4-methylpiperidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
2-methyl-4-(4-methylpiperidino)benzofuro[3,2-d]pyrimidine
848741-45-7 [RN]

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

MLS000041001 [DBID]
SMR000045843 [DBID]
ZINC04301424 [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: 380.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.0±25.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 167.92
    ACD/KOC (pH 5.5): 1233.85
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 236.81
    ACD/KOC (pH 7.4): 1740.03
    Polar Surface Area: 42 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 235.4±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 3.9E-006 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):  0.1754
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5949
   Biowin2 (Non-Linear Model)     :   0.4051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1896  (months      )
   Biowin4 (Primary Survey Model) :   3.1624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1516
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3344
 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):  0.00052 Pa (3.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3497 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.168E+004
      Log Koc:  4.067 

 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 = 2.765 (BCF = 582)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+006  hours   (7.649E+004 days)
    Half-Life from Model Lake : 2.003E+007  hours   (8.344E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00285         2.35         1000       
   Water     7.87            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  7.78            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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