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ChemSpider 2D Image | 2,2'-[(2-Bromophenyl)methylene]bis(5-methylfuran) | C17H15BrO2

2,2'-[(2-Bromophenyl)methylene]bis(5-methylfuran)

  • Molecular FormulaC17H15BrO2
  • Average mass331.204 Da
  • Monoisotopic mass330.025543 Da
  • ChemSpider ID2032596

More details:

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

2,2'-[(2-Bromophenyl)methylene]bis(5-methylfuran) [ACD/IUPAC Name]
2,2'-[(2-Bromophényl)méthylène]bis(5-méthylfurane) [French] [ACD/IUPAC Name]
2,2'-[(2-Bromphenyl)methylen]bis(5-methylfuran) [German] [ACD/IUPAC Name]
Furan, 2,2'-[(2-bromophenyl)methylene]bis[5-methyl- [ACD/Index Name]
2-((2-bromophenyl)(5-methyl-2-furyl)methyl)-5-methylfuran
2-((2-bromophenyl)(5-methyl-2-furyl)methyl)-5-methylfuran (en)
2,2'-[(2-bromophenyl)methanediyl]bis(5-methylfuran)
2-[(2-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran
202916-57-2 [RN]
AC1MBIXV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00612940 [DBID]
ZINC03846755 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 341.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 160.2±26.5 °C
Index of Refraction: 1.577
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7684.01
ACD/KOC (pH 5.5): 21032.68
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7684.01
ACD/KOC (pH 7.4): 21032.68
Polar Surface Area: 26 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 247.0±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.01832
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -3.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6435
   Biowin2 (Non-Linear Model)     :   0.1623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1067  (months      )
   Biowin4 (Primary Survey Model) :   3.0108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7523
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.0948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.667E+005
      Log Koc:  5.753 

 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 = 4.387 (BCF = 2.437e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.84  hours   (2.452 days)
    Half-Life from Model Lake :      794.5  hours   (33.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0139          1.27         1000       
   Water     1.83            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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