ChemSpider 2D Image | (2E)-3-[(3-Bromo-4-methylphenyl)amino]-1-(4-chlorophenyl)-2-propen-1-one | C16H13BrClNO

(2E)-3-[(3-Bromo-4-methylphenyl)amino]-1-(4-chlorophenyl)-2-propen-1-one

  • Molecular FormulaC16H13BrClNO
  • Average mass350.638 Da
  • Monoisotopic mass348.986908 Da
  • ChemSpider ID1365420

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(3-Brom-4-methylphenyl)amino]-1-(4-chlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[(3-Bromo-4-methylphenyl)amino]-1-(4-chlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[(3-Bromo-4-méthylphényl)amino]-1-(4-chlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[(3-bromo-4-methylphenyl)amino]-1-(4-chlorophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-[(3-BROMO-4-METHYLPHENYL)AMINO]-1-(4-CHLOROPHENYL)PROP-2-EN-1-ONE
(E)-3-(3-bromo-4-methylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
3-(3-bromo-4-methylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
663945-00-4 [RN]
VLAIUTQRAKFIMR-CMDGGOBGSA-N

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

AG-670/41476876 [DBID]
ZINC00724692 [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: 445.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.5±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4211.85
    ACD/KOC (pH 5.5): 13677.01
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4211.85
    ACD/KOC (pH 7.4): 13677.02
    Polar Surface Area: 29 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 239.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  0.4677
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2056 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1156
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8494  (months      )
   Biowin4 (Primary Survey Model) :   2.8239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0867
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4227
 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):  0.000495 Pa (3.71E-006 mm Hg)
  Log Koa (Koawin est  ): 12.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1489 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.7449 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3606
      Log Koc:  3.557 

 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 = 2.173 (BCF = 149)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.482E+006  hours   (2.284E+005 days)
    Half-Life from Model Lake :  5.98E+007  hours   (2.492E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00104         5.47         1000       
   Water     6.83            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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