ChemSpider 2D Image | 2-Bromo-N-(6,7-dimethoxy-1-naphthyl)-3,4,5-trimethoxybenzamide | C22H22BrNO6

2-Bromo-N-(6,7-dimethoxy-1-naphthyl)-3,4,5-trimethoxybenzamide

  • Molecular FormulaC22H22BrNO6
  • Average mass476.317 Da
  • Monoisotopic mass475.063049 Da
  • ChemSpider ID329490

More details:

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

2-Brom-N-(6,7-dimethoxy-1-naphthyl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(6,7-dimethoxy-1-naphthyl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
2-Bromo-N-(6,7-diméthoxy-1-naphtyl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-(6,7-dimethoxy-1-naphthalenyl)-3,4,5-trimethoxy- [ACD/Index Name]

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

AIDS138427 [DBID]
AIDS-138427 [DBID]
NCI60_015407 [DBID]
NSC645256 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.78
ACD/KOC (pH 5.5): 2548.64
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.77
ACD/KOC (pH 7.4): 2548.58
Polar Surface Area: 75 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 338.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 8.14E-011 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):  0.4539
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2801
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6160
   Biowin6 (MITI Non-Linear Model):   0.1969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1878
 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):  1.09E-008 Pa (8.14E-011 mm Hg)
  Log Koa (Koawin est  ): 18.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  276 
       Octanol/air (Koa) model:  1.45E+006 
   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 = 228.9314 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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    :  6.867E+005
      Log Koc:  5.837 

 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 = 2.320 (BCF = 208.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+013  hours   (1.548E+012 days)
    Half-Life from Model Lake : 4.052E+014  hours   (1.688E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.12e-006       1.12         1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

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