ChemSpider 2D Image | 4-Bromo-4'-isopropoxybiphenyl | C15H15BrO

4-Bromo-4'-isopropoxybiphenyl

  • Molecular FormulaC15H15BrO
  • Average mass291.183 Da
  • Monoisotopic mass290.030609 Da
  • ChemSpider ID14262230

More details:

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

1,1'-Biphenyl, 4-bromo-4'-(1-methylethoxy)- [ACD/Index Name]
4-Brom-4'-isopropoxybiphenyl [German] [ACD/IUPAC Name]
4-Bromo-4'-isopropoxybiphenyl [ACD/IUPAC Name]
4-Bromo-4'-isopropoxybiphényle [French] [ACD/IUPAC Name]
[153486-91-0] [RN]
1-(4-Bromophenyl)-4-isopropoxybenzene
153486-91-0 [RN]
1-bromo-4-(4-propan-2-yloxyphenyl)benzene
4-Bromo-4'-[(propan-2-yl)oxy]-1,1'-biphenyl
4-bromo-4`-isopropoxy-1,1`-biphenyl
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 368.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 149.2±9.2 °C
    Index of Refraction: 1.566
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4957.93
    ACD/KOC (pH 5.5): 15370.53
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4957.93
    ACD/KOC (pH 7.4): 15370.53
    Polar Surface Area: 9 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 228.3±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  0.2122
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   4.55E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6305
   Biowin2 (Non-Linear Model)     :   0.3645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0743
 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):  0.0132 Pa (9.88E-005 mm Hg)
  Log Koa (Koawin est  ): 8.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00816 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6764 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.055E+004
      Log Koc:  4.313 

 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 = 3.640 (BCF = 4367)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.937  hours
    Half-Life from Model Lake :        186  hours   (7.751 days)

 Removal In Wastewater Treatment:
    Total removal:              90.01  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.38  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           9.62         1000       
   Water     5.14            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  42.5            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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