Found 1598 results

Search term: MF = 'C_{18}H_{20}BrNO_{3}'
ChemSpider 2D Image | 2-(6-Bromo-2-methoxy-1-naphthyl)-N-(tetrahydro-2-furanylmethyl)acetamide | C18H20BrNO3

2-(6-Bromo-2-methoxy-1-naphthyl)-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC18H20BrNO3
  • Average mass378.260 Da
  • Monoisotopic mass377.062653 Da
  • ChemSpider ID2228850

More details:

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

1-Naphthaleneacetamide, 6-bromo-2-methoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(6-Brom-2-methoxy-1-naphthyl)-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(6-Bromo-2-methoxy-1-naphthyl)-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-(6-Bromo-2-methoxy-1-naphthyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
2-(6-Bromo-2-méthoxy-1-naphtyl)-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(oxolan-2-ylmethyl)acetamide
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[(oxolan-2-yl)methyl]acetamide
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
More...

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

AF-399/42309555 [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: 578.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±27.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 262.87
    ACD/KOC (pH 5.5): 1877.82
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 262.87
    ACD/KOC (pH 7.4): 1877.82
    Polar Surface Area: 48 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 274.8±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):  508.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  2.999
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.1242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0314  (months      )
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1837
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7841
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 16.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  4.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4678 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5241
      Log Koc:  3.719 

 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 = 2.134 (BCF = 136.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+011  hours   (6.847E+009 days)
    Half-Life from Model Lake : 1.793E+012  hours   (7.469E+010 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       2.46e-006       3.19         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

    Click to predict properties on the Chemicalize site


    Advertisement