ChemSpider 2D Image | 4-Bromo-1-chloro-2-(4-ethoxybenzyl)benzene | C15H14BrClO

4-Bromo-1-chloro-2-(4-ethoxybenzyl)benzene

  • Molecular FormulaC15H14BrClO
  • Average mass325.628 Da
  • Monoisotopic mass323.991638 Da
  • ChemSpider ID8172030

More details:

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

14267693 [Beilstein]
4-(5-Bromo-2-chlorobenzyl)phenyl ethyl ether [ACD/IUPAC Name]
461432-23-5 [RN]
4-Brom-1-chlor-2-(4-ethoxybenzyl)benzol [German] [ACD/IUPAC Name]
4-Bromo-1-chloro-2-(4-ethoxybenzyl)benzene [ACD/IUPAC Name]
4-Bromo-1-chloro-2-(4-éthoxybenzyl)benzène [French] [ACD/IUPAC Name]
4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene
Benzene, 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]- [ACD/Index Name]
GR DE B1R DO2 [WLN]
(5-bromo-2-chlorophenyl)(4-ethoxyphenyl)methane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 393.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 191.5±25.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.79
    ACD/BCF (pH 5.5): 14754.75
    ACD/KOC (pH 5.5): 33551.29
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14754.75
    ACD/KOC (pH 7.4): 33551.29
    Polar Surface Area: 9 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 237.5±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-005 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):  0.05128
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02883 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   3.70E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4863
   Biowin2 (Non-Linear Model)     :   0.0770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1632
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2316
 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):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1966 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.97E+004
      Log Koc:  4.599 

 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 = 4.014 (BCF = 1.033e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       30.4  hours   (1.266 days)
    Half-Life from Model Lake :      482.9  hours   (20.12 days)

 Removal In Wastewater Treatment:
    Total removal:              92.61  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0893          7.51         1000       
   Water     2.63            1.44e+003    1000       
   Soil      36.6            2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

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