ChemSpider 2D Image | 2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine | C13H13N3

2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID10826527

More details:

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

2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin [German] [ACD/IUPAC Name]
2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine [ACD/IUPAC Name]
2-Phényl-5,6,7,8-tétrahydropyrido[4,3-d]pyrimidine [French] [ACD/IUPAC Name]
Pyrido[4,3-d]pyrimidine, 5,6,7,8-tetrahydro-2-phenyl- [ACD/Index Name]
2-Phenyl-2-[2-(tetrahydro-pyran-2-yloxy)-ethyl]-malonic acid diethyl ester
2-Phenyl-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidine
5,6,7,8-tetrahydro-2-phenyl-Pyrido[4,3-d]pyrimidine
777842-72-5 [RN]
AG-A-45320
AKOS000143767
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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: 307.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.5±22.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.76
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 13.14
    ACD/KOC (pH 7.4): 197.11
    Polar Surface Area: 38 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 184.0±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  5.797e+004
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -8.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9836
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0745
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4098
 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):  0.00688 Pa (5.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4038 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4246
      Log Koc:  3.628 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.129E+007  hours   (1.304E+006 days)
    Half-Life from Model Lake : 3.413E+008  hours   (1.422E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000359        2.94         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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