Found 3955 results

Search term: MF = 'C_{19}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | N2-(2-methoxyphenyl)-6-(3-methyl-2-benzofuranyl)-1,3,5-triazine-2,4-diamine | C19H17N5O2

N2-(2-methoxyphenyl)-6-(3-methyl-2-benzofuranyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H17N5O2
  • Average mass347.371 Da
  • Monoisotopic mass347.138214 Da
  • ChemSpider ID1048379

More details:

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

1,3,5-Triazine-2,4-diamine, N2-(2-methoxyphenyl)-6-(3-methyl-2-benzofuranyl)- [ACD/Index Name]
N-(2-Methoxyphenyl)-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-6-(3-méthyl-1-benzofuran-2-yl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N2-(2-methoxyphenyl)-6-(3-methyl-2-benzofuranyl)-1,3,5-triazine-2,4-diamine
[4-amino-6-(3-methylbenzo[d]furan-2-yl)(1,3,5-triazin-2-yl)](2-methoxyphenyl)amine
2-[(7-Methoxy-4-methylquinazolin-2-yl)amino]-6-phenylpyrimidin-4(3H)-one
2-N-(2-methoxyphenyl)-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazine-2,4-diamine
4(3H)-pyrimidinone, 2-[(7-methoxy-4-methyl-2-quinazolinyl)amino]-6-phenyl-
810628-26-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537376 [DBID]
SMR000143814 [DBID]
ZINC01057303 [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: 611.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.7±34.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.30
    ACD/KOC (pH 5.5): 1231.45
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.10
    ACD/KOC (pH 7.4): 1263.23
    Polar Surface Area: 99 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 259.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.44E-009 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):  4.667
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3108
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7828  (months      )
   Biowin4 (Primary Survey Model) :   3.0809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8346
 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):  4.59E-007 Pa (3.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3602 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+005
      Log Koc:  5.179 

 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 = 1.810 (BCF = 64.59)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.578E+009  hours   (3.157E+008 days)
    Half-Life from Model Lake : 8.267E+010  hours   (3.445E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000267        1.27         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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