ChemSpider 2D Image | [3-Allyl-4-(4-bromo-benzyloxy)-benzylidene]-p-tolyl-amine | C24H22BrNO

[3-Allyl-4-(4-bromo-benzyloxy)-benzylidene]-p-tolyl-amine

  • Molecular FormulaC24H22BrNO
  • Average mass420.342 Da
  • Monoisotopic mass419.088470 Da
  • ChemSpider ID2353044

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-{3-Allyl-4-[(4-brombenzyl)oxy]phenyl}-N-(4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-{3-Allyl-4-[(4-bromobenzyl)oxy]phenyl}-N-(4-methylphenyl)methanimine [ACD/IUPAC Name]
(E)-1-{3-Allyl-4-[(4-bromobenzyl)oxy]phényl}-N-(4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
[3-Allyl-4-(4-bromo-benzyloxy)-benzylidene]-p-tolyl-amine
Benzenamine, N-[(1E)-[4-[(4-bromophenyl)methoxy]-3-(2-propen-1-yl)phenyl]methylene]-4-methyl- [ACD/Index Name]
N-[(E)-{3-Allyl-4-[(4-bromobenzyl)oxy]phenyl}methylene]-4-methylaniline
(1E)-1-{4-[(4-BROMOPHENYL)METHOXY]-3-(PROP-2-EN-1-YL)PHENYL}-N-(4-METHYLPHENYL)METHANIMINE
4-[(1E)-2-(4-methylphenyl)-2-azavinyl]-1-[(4-bromophenyl)methoxy]-2-prop-2-enylbenzene
N-[(E)-{4-[(4-bromobenzyl)oxy]-3-(prop-2-en-1-yl)phenyl}methylidene]-4-methylaniline

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

A0958/0044741 [DBID]
BAS 00288625 [DBID]
ZINC03660965 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 43778.09
ACD/KOC (pH 5.5): 72147.23
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45774.09
ACD/KOC (pH 7.4): 75436.68
Polar Surface Area: 22 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 355.3±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) =  7.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  0.0004794
       log Kow used: 7.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.82  (KowWin est)
  Log Kaw used:  -4.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.2252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9264  (months      )
   Biowin4 (Primary Survey Model) :   3.0278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1471
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7240
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 12.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6135 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.217E+006
      Log Koc:  6.965 

 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 = 3.686 (BCF = 4852)
       log Kow used: 7.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4017  hours   (167.4 days)
    Half-Life from Model Lake : 4.399E+004  hours   (1833 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0258          3.03         1000       
   Water     1.39            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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