ChemSpider 2D Image | MFCD00029297 | C18H14BrNO

MFCD00029297

  • Molecular FormulaC18H14BrNO
  • Average mass340.214 Da
  • Monoisotopic mass339.025879 Da
  • ChemSpider ID746195

More details:

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

1-Naphthaleneacetamide, N-(4-bromophenyl)- [ACD/Index Name]
4'-BROMO-2-(1-NAPHTHYL)ACETANILIDE
MFCD00029297
N-(4-Bromophenyl)-2-(1-naphthyl)acetamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
N-(4-bromophenyl)-2-(naphthalen-1-yl)acetamide

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

ZINC00397842 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 548.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.5±28.2 °C
Index of Refraction: 1.703
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3376.67
ACD/KOC (pH 5.5): 11675.78
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3376.67
ACD/KOC (pH 7.4): 11675.77
Polar Surface Area: 29 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 233.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-010  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.4886
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7401
   Biowin2 (Non-Linear Model)     :   0.4423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0281
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9033
 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):  5.93E-006 Pa (4.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9320 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.948E+004
      Log Koc:  4.470 

 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 = 3.053 (BCF = 1129)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.567E+007  hours   (2.319E+006 days)
    Half-Life from Model Lake : 6.073E+008  hours   (2.53E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00217         4.43         1000       
   Water     6.71            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.4            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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