Found 84 results

Search term: MF = 'C_{29}H_{20}N_{2}O_{3}'
ChemSpider 2D Image | 3-Methoxy-N-[3-(naphtho[1,2-d][1,3]oxazol-2-yl)phenyl]-2-naphthamide | C29H20N2O3

3-Methoxy-N-[3-(naphtho[1,2-d][1,3]oxazol-2-yl)phenyl]-2-naphthamide

  • Molecular FormulaC29H20N2O3
  • Average mass444.481 Da
  • Monoisotopic mass444.147400 Da
  • ChemSpider ID1364759

More details:

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

2-Naphthalenecarboxamide, 3-methoxy-N-[3-(naphth[1,2-d]oxazol-2-yl)phenyl]- [ACD/Index Name]
3-Methoxy-N-[3-(naphtho[1,2-d][1,3]oxazol-2-yl)phenyl]-2-naphthamid [German] [ACD/IUPAC Name]
3-Methoxy-N-[3-(naphtho[1,2-d][1,3]oxazol-2-yl)phenyl]-2-naphthamide [ACD/IUPAC Name]
3-Méthoxy-N-[3-(naphto[1,2-d][1,3]oxazol-2-yl)phényl]-2-naphtamide [French] [ACD/IUPAC Name]
352649-59-3 [RN]
3-methoxy-N-(3-naphtho[1,2-d][1,3]oxazol-2-ylphenyl)-2-naphthamide
3-methoxy-N-[3-(naphtho[1,2-d][1,3]oxazol-2-yl)phenyl]naphthalene-2-carboxamide
AC1LW3C4
AGN-PC-0K8JPA
MCULE-3570492794
More...

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

AG-670/11900334 [DBID]
ZINC02050784 [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: 601.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.6±27.3 °C
    Index of Refraction: 1.744
    Molar Refractivity: 136.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.95
    ACD/LogD (pH 5.5): 6.01
    ACD/BCF (pH 5.5): 21907.29
    ACD/KOC (pH 5.5): 44522.31
    ACD/LogD (pH 7.4): 6.01
    ACD/BCF (pH 7.4): 21907.38
    ACD/KOC (pH 7.4): 44522.50
    Polar Surface Area: 64 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 336.0±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-016  (Modified Grain method)
    Subcooled liquid VP: 1.85E-013 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):  0.000277
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8234e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8780
   Biowin2 (Non-Linear Model)     :   0.8371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.4890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1565
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1602
 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):  2.47E-011 Pa (1.85E-013 mm Hg)
  Log Koa (Koawin est  ): 22.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+005 
       Octanol/air (Koa) model:  3.72E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1781 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 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    :  7.553E+006
      Log Koc:  6.878 

 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 = 4.399 (BCF = 2.507e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+014  hours   (7.631E+012 days)
    Half-Life from Model Lake : 1.998E+015  hours   (8.325E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.000174        3.46         1000       
   Water     1.49            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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