ChemSpider 2D Image | MFCD02325571 | C18H15BrO2

MFCD02325571

  • Molecular FormulaC18H15BrO2
  • Average mass343.215 Da
  • Monoisotopic mass342.025543 Da
  • ChemSpider ID1415787

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Brombenzyliden)-7-methoxy-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
(2E)-2-(3-Bromobenzylidène)-7-méthoxy-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2E)-2-(3-Bromobenzylidene)-7-methoxy-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
1(2H)-Naphthalenone, 2-[(3-bromophenyl)methylene]-3,4-dihydro-7-methoxy-, (2E)- [ACD/Index Name]
MFCD02325571
(2E)-2-[(3-bromophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
353267-42-2 [RN]
JXIBKZSQXWEKBR-NTEUORMPSA-N

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

AI-211/12452019 [DBID]
ZINC00480572 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4057.18
    ACD/KOC (pH 5.5): 13315.59
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4057.18
    ACD/KOC (pH 7.4): 13315.59
    Polar Surface Area: 26 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 240.7±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.05899
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056238 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 :   4.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.109E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -6.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6672
   Biowin2 (Non-Linear Model)     :   0.2368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.1854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4407
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7390 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.379E+004
      Log Koc:  4.140 

 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 = 3.024 (BCF = 1057)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+005  hours   (1.086E+004 days)
    Half-Life from Model Lake : 2.845E+006  hours   (1.185E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00867         1.48         1000       
   Water     2.89            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 4.32e+003 hr

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