ChemSpider 2D Image | 1-Methoxy-N-(3,4,5-trimethoxybenzyl)-2-naphthamide | C22H23NO5

1-Methoxy-N-(3,4,5-trimethoxybenzyl)-2-naphthamide

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID1106386

More details:

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

1-Méthoxy-N-(3,4,5-triméthoxybenzyl)-2-naphtamide [French] [ACD/IUPAC Name]
1-Methoxy-N-(3,4,5-trimethoxybenzyl)-2-naphthamid [German] [ACD/IUPAC Name]
1-Methoxy-N-(3,4,5-trimethoxybenzyl)-2-naphthamide [ACD/IUPAC Name]
2-Naphthalenecarboxamide, 1-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
(1-methoxy(2-naphthyl))-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide
1-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]naphthalene-2-carboxamide
693823-18-6 [RN]
AC1LQ8NI
AGN-PC-0K3LWG
AKOS003351466
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41821775 [DBID]
ZINC01148842 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.23
    ACD/KOC (pH 5.5): 1381.67
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.23
    ACD/KOC (pH 7.4): 1381.67
    Polar Surface Area: 66 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 320.6±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):  555.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2.872
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.000E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3037
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0696  (months      )
   Biowin4 (Primary Survey Model) :   3.8113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4966
   Biowin6 (MITI Non-Linear Model):   0.1986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1088
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 17.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  6.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.0024 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 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    :  1.801E+005
      Log Koc:  5.256 

 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 = 2.133 (BCF = 135.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.438E+012  hours   (1.016E+011 days)
    Half-Life from Model Lake :  2.66E+013  hours   (1.108E+012 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       3.02e-006       1.01         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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