ChemSpider 2D Image | MFCD01100986 | C14H10N4O2

MFCD01100986

  • Molecular FormulaC14H10N4O2
  • Average mass266.255 Da
  • Monoisotopic mass266.080383 Da
  • ChemSpider ID3314117

More details:

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

4H-Pyrano[2,3-d]pyrimidine-6-carbonitrile, 7-amino-3,5-dihydro-4-oxo-5-phenyl- [ACD/Index Name]
5H-pyrano[2,3-d]pyrimidine-6-carbonitrile, 7-amino-4-hydroxy-5-phenyl-
7-AMINO-4-OXO-5-PHENYL-3,5-DIHYDRO-4H-PYRANO(2,3-D)PYRIMIDINE-6-CARBONITRILE
7-Amino-4-oxo-5-phenyl-3,5-dihydro-4H-pyrano[2,3-d]pyrimidin-6-carbonitril [German] [ACD/IUPAC Name]
7-Amino-4-oxo-5-phenyl-3,5-dihydro-4H-pyrano[2,3-d]pyrimidine-6-carbonitrile [ACD/IUPAC Name]
7-Amino-4-oxo-5-phényl-3,5-dihydro-4H-pyrano[2,3-d]pyrimidine-6-carbonitrile [French] [ACD/IUPAC Name]
MFCD01100986
326915-59-7 [RN]
7-amino-4-hydroxy-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
7-amino-4-oxo-5-phenyl-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
More...

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

AE-848/37031060 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.731
    Molar Refractivity: 71.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 35.26
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 35.67
    Polar Surface Area: 101 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 179.2±7.0 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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.94E-010 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):  5003
       log Kow used: -1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -15.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0323
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2291
 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):  6.59E-008 Pa (4.94E-010 mm Hg)
  Log Koa (Koawin est  ): 14.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  62.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8414 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1930
      Log Koc:  3.286 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+014  hours   (5.986E+012 days)
    Half-Life from Model Lake : 1.567E+015  hours   (6.53E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.75e-007       15.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement