ChemSpider 2D Image | N-(4-methylphenyl)-4-benzofuro[3,2-d]pyrimidinamine | C17H13N3O

N-(4-methylphenyl)-4-benzofuro[3,2-d]pyrimidinamine

  • Molecular FormulaC17H13N3O
  • Average mass275.305 Da
  • Monoisotopic mass275.105865 Da
  • ChemSpider ID1166294

More details:

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

Benzofuro[3,2-d]pyrimidin-4-amine, N-(4-methylphenyl)- [ACD/Index Name]
N-(4-Methylphenyl)[1]benzofuro[3,2-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)[1]benzofuro[3,2-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Méthylphényl)[1]benzofuro[3,2-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-(4-methylphenyl)-4-benzofuro[3,2-d]pyrimidinamine
309727-17-1 [RN]
Benzo[4,5]furo[3,2-d]pyrimidin-4-yl-p-tolyl-amine
benzo[d]pyrimidino[5,6-b]furan-4-yl(4-methylphenyl)amine
benzofuro[3,2-d]pyrimidin-4-yl(p-tolyl)amine
N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2226/0093794 [DBID]
MLS000533430 [DBID]
SMR000140828 [DBID]
ZINC04499171 [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: 483.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.4±24.6 °C
    Index of Refraction: 1.743
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 678.47
    ACD/KOC (pH 5.5): 3375.65
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 934.03
    ACD/KOC (pH 7.4): 4647.19
    Polar Surface Area: 51 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 209.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  1.132
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5693
   Biowin2 (Non-Linear Model)     :   0.5044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4944
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  4.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.9857 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+004
      Log Koc:  4.363 

 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 = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.028E+008  hours   (8.45E+006 days)
    Half-Life from Model Lake : 2.212E+009  hours   (9.219E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       6.17e-005       1.4          1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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