ChemSpider 2D Image | 3-Bromo-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline | C15H11BrN2O4

3-Bromo-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline

  • Molecular FormulaC15H11BrN2O4
  • Average mass363.163 Da
  • Monoisotopic mass361.990204 Da
  • ChemSpider ID894125

  • Double-bond stereo - Double-bond stereo

More details:

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

(3-Bromo-4-methyl-phenyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethylene)-amine
(E)-N-(3-Brom-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3-Bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine [ACD/IUPAC Name]
(E)-N-(3-Bromo-4-méthylphényl)-1-(6-nitro-1,3-benzodioxol-5-yl)méthanimine [French] [ACD/IUPAC Name]
3-Bromo-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
Benzenamine, 3-bromo-4-methyl-N-[(1E)-(6-nitro-1,3-benzodioxol-5-yl)methylene]- [ACD/Index Name]
(3-bromo-4-methylphenyl)[(1E)-(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
(3-bromo-4-methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
(E)-3-bromo-4-methyl-N-((6-nitrobenzo[d][1,3]dioxol-5-yl)methylene)aniline
303213-12-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1201/0055313 [DBID]
AG-205/36624031 [DBID]
BAS 00484956 [DBID]
EU-0084596 [DBID]
ZINC00712972 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 519.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 267.8±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 478.99
    ACD/KOC (pH 5.5): 2883.27
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 480.14
    ACD/KOC (pH 7.4): 2890.17
    Polar Surface Area: 77 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 223.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  4.737
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0020
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.0593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1029
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3931
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8642 E-12 cm3/molecule-sec
      Half-Life =     1.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4052
      Log Koc:  3.608 

 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 = 1.681 (BCF = 47.96)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.162E+006  hours   (2.984E+005 days)
    Half-Life from Model Lake : 7.813E+007  hours   (3.256E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00129         43.8         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.321           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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