ChemSpider 2D Image | MFCD00087924 | C14H12BrNO

MFCD00087924

  • Molecular FormulaC14H12BrNO
  • Average mass290.155 Da
  • Monoisotopic mass289.010223 Da
  • ChemSpider ID458359

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Bromophenyl)-1-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Bromophényl)-1-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Bromphenyl)-1-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
15485-23-1 [RN]
4-Bromo-N-[(E)-(4-methoxyphenyl)methylene]aniline
4-bromo-N-[(E)-(4-methoxyphenyl)methylidene]aniline
Benzenamine, 4-bromo-N-[(1E)-(4-methoxyphenyl)methylene]- [ACD/Index Name]
MFCD00087924
N-(4-METHOXYBENZYLIDENE)-4-BROMOANILINE
p-methoxybenzylidene-(4-bromophenyl)-amine
More...

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

TimTec1_000983 [DBID]
ZINC00061149 [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: 394.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 192.1±23.7 °C
Index of Refraction: 1.573
Molar Refractivity: 73.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1085.48
ACD/KOC (pH 5.5): 5171.32
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1093.30
ACD/KOC (pH 7.4): 5208.56
Polar Surface Area: 22 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 223.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00011 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):  3.829
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6310
   Biowin2 (Non-Linear Model)     :   0.3679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2673
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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):  0.0147 Pa (0.00011 mm Hg)
  Log Koa (Koawin est  ): 8.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  3.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00733 
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.00305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9934 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+004
      Log Koc:  4.380 

 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 = 2.513 (BCF = 325.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      431.6  hours   (17.98 days)
    Half-Life from Model Lake :       4851  hours   (202.1 days)

 Removal In Wastewater Treatment:
    Total removal:              38.44  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.97  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.323           8.56         1000       
   Water     16.4            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  5.74            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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