ChemSpider 2D Image | CHEMBRDG-BB 5845123 | C12H9BrO2

CHEMBRDG-BB 5845123

  • Molecular FormulaC12H9BrO2
  • Average mass265.103 Da
  • Monoisotopic mass263.978577 Da
  • ChemSpider ID765079

More details:

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

2-Furancarboxaldehyde, 5-(2-bromo-4-methylphenyl)- [ACD/Index Name]
359810-48-3 [RN]
5-(2-Brom-4-methylphenyl)-2-furaldehyd [German] [ACD/IUPAC Name]
5-(2-Bromo-4-methylphenyl)-2-furaldehyde [ACD/IUPAC Name]
5-(2-Bromo-4-méthylphényl)-2-furaldéhyde [French] [ACD/IUPAC Name]
5-(2-bromo-4-methylphenyl)furan-2-carbaldehyde
CHEMBRDG-BB 5845123
MFCD01590312 [MDL number]
5-(2-Bromo-4-methyl-phenyl)-furan-2-carbaldehyde
VS-01577

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

BIM-0035135.P001 [DBID]
CBMicro_035108 [DBID]
ZINC00444607 [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: 367.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 175.9±27.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.02
    ACD/KOC (pH 5.5): 1994.80
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.02
    ACD/KOC (pH 7.4): 1994.80
    Polar Surface Area: 30 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 181.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  6.996
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -4.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8503
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5842
   Biowin6 (MITI Non-Linear Model):   0.5065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1097
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 8.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.000142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3740 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1792
      Log Koc:  3.253 

 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 = 2.406 (BCF = 254.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2111  hours   (87.95 days)
    Half-Life from Model Lake : 2.316E+004  hours   (965.1 days)

 Removal In Wastewater Treatment:
    Total removal:              31.47  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           7.06         1000       
   Water     16.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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