ChemSpider 2D Image | [6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthyl](4-morpholinyl)methanone | C24H25NO4

[6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthyl](4-morpholinyl)methanone

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID1102506

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

[6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthyl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthyl](4-morpholinyl)methanone [ACD/IUPAC Name]
[6,7-Dimethoxy-4-(4-methylphenyl)-2-naphthyl](morpholin-4-yl)methanone
[6,7-Diméthoxy-4-(4-méthylphényl)-2-naphtyl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [6,7-dimethoxy-4-(4-methylphenyl)-2-naphthalenyl]-4-morpholinyl- [ACD/Index Name]
[6,7-dimethoxy-4-(4-methylphenyl)naphthalen-2-yl](morpholin-4-yl)methanone
[6,7-dimethoxy-4-(4-methylphenyl)naphthalen-2-yl]-morpholin-4-ylmethanone
378774-92-6 [RN]
4-[6,7-dimethoxy-4-(4-methylphenyl)-2-naphthoyl]morpholine
4-[6,7-dimethoxy-4-(4-methylphenyl)naphthalene-2-carbonyl]morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01142904 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 581.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 613.53
ACD/KOC (pH 5.5): 3444.59
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 613.53
ACD/KOC (pH 7.4): 3444.59
Polar Surface Area: 48 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 329.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  3.733
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.8564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0801  (months      )
   Biowin4 (Primary Survey Model) :   3.5643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4074
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  8.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0654 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325E+004
      Log Koc:  4.122 

 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 = 1.975 (BCF = 94.39)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.464E+011  hours   (2.277E+010 days)
    Half-Life from Model Lake : 5.961E+012  hours   (2.484E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.01e-005       1.26         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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