ChemSpider 2D Image | N~2~-[(6-Bromo-2-hydroxy-1-naphthyl)methyl]-N~2~-methyl-N-(2-methyl-2-propanyl)glycinamide | C18H23BrN2O2

N2-[(6-Bromo-2-hydroxy-1-naphthyl)methyl]-N2-methyl-N-(2-methyl-2-propanyl)glycinamide

  • Molecular FormulaC18H23BrN2O2
  • Average mass379.291 Da
  • Monoisotopic mass378.094269 Da
  • ChemSpider ID7568785

More details:

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

Acetamide, 2-[[(6-bromo-2-hydroxy-1-naphthalenyl)methyl]methylamino]-N-(1,1-dimethylethyl)- [ACD/Index Name]
N2-[(6-Brom-2-hydroxy-1-naphthyl)methyl]-N2-methyl-N-(2-methyl-2-propanyl)glycinamid [German] [ACD/IUPAC Name]
N2-[(6-Bromo-2-hydroxy-1-naphthyl)methyl]-N2-methyl-N-(2-methyl-2-propanyl)glycinamide [ACD/IUPAC Name]
N2-[(6-Bromo-2-hydroxy-1-naphtyl)méthyl]-N2-méthyl-N-(2-méthyl-2-propanyl)glycinamide [French] [ACD/IUPAC Name]
2-{[(6-BROMO-2-HYDROXYNAPHTHALEN-1-YL)METHYL](METHYL)AMINO}-N-TERT-BUTYLACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 277.5±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 177.61
ACD/KOC (pH 5.5): 1175.58
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.82
ACD/KOC (pH 7.4): 2183.05
Polar Surface Area: 53 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 283.3±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-011  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  14.08
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2895.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.246E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3934
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7602  (months      )
   Biowin4 (Primary Survey Model) :   2.9507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0394
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8369
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  1.2E+005 
   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 = 143.3675 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.554E+004
      Log Koc:  4.980 

 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 = 2.046 (BCF = 111.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.13E+012  hours   (2.554E+011 days)
    Half-Life from Model Lake : 6.688E+013  hours   (2.787E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       6.7e-007        1.79         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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