Found 369 results

Search term: MF = 'C_{18}H_{14}BrNO'
ChemSpider 2D Image | 4-Bromo-N-[(E)-(2-methoxy-1-naphthyl)methylene]aniline | C18H14BrNO

4-Bromo-N-[(E)-(2-methoxy-1-naphthyl)methylene]aniline

  • Molecular FormulaC18H14BrNO
  • Average mass340.214 Da
  • Monoisotopic mass339.025879 Da
  • ChemSpider ID519885

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Bromophenyl)-1-(2-methoxy-1-naphthyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Bromophényl)-1-(2-méthoxy-1-naphtyl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Bromphenyl)-1-(2-methoxy-1-naphthyl)methanimin [German] [ACD/IUPAC Name]
4-Bromo-N-[(E)-(2-methoxy-1-naphthyl)methylene]aniline
4-bromo-N-[(E)-(2-methoxy-1-naphthyl)methylidene]aniline
Benzenamine, 4-bromo-N-(2-methoxy-1-naphthylmethylene)-
Benzenamine, 4-bromo-N-[(1E)-(2-methoxy-1-naphthalenyl)methylene]- [ACD/Index Name]
(1E)-N-(4-BROMOPHENYL)-1-(2-METHOXYNAPHTHALEN-1-YL)METHANIMINE
(4-Bromo-phenyl)-(2-methoxy-naphthalen-1-ylmethylene)-amine
(4-bromophenyl)[(1E)-(2-methoxy-1-naphthyl)methylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00065415 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 251.0±24.6 °C
Index of Refraction: 1.607
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6476.63
ACD/KOC (pH 5.5): 18604.26
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6484.02
ACD/KOC (pH 7.4): 18625.49
Polar Surface Area: 22 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 259.7±7.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-006 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):  0.1921
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -5.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.2223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0133
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.00594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8420 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.779E+005
      Log Koc:  5.444 

 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 = 3.418 (BCF = 2619)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4780  hours   (199.2 days)
    Half-Life from Model Lake :  5.23E+004  hours   (2179 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0553          2.2          1000       
   Water     8.4             900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  40              8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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