ChemSpider 2D Image | MFCD07787458 | C9H9BrO

MFCD07787458

  • Molecular FormulaC9H9BrO
  • Average mass213.071 Da
  • Monoisotopic mass211.983673 Da
  • ChemSpider ID8831562

More details:

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

1-Formyl-2(2-bromoethyl)benzene
2-(2-Bromethyl)benzaldehyd [German] [ACD/IUPAC Name]
2-(2-Bromoethyl)benzaldehyde [ACD/IUPAC Name]
2-(2-Bromoéthyl)benzaldéhyde [French] [ACD/IUPAC Name]
22901-09-3 [RN]
Benzaldehyde, 2-(2-bromoethyl)- [ACD/Index Name]
MFCD07787458
1-Formyl-2-(2-bromoethyl)benzene
1-Formyl-2(2-bromoethyl)benzene/2-(2-bromoethyl)benzaldehyde
2-(2-Bromoethyl)-benzaldehyde
More...

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: 273.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 81.6±7.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 71.88
    ACD/KOC (pH 5.5): 742.26
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 71.88
    ACD/KOC (pH 7.4): 742.26
    Polar Surface Area: 17 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 147.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00348  (Modified Grain method)
    Subcooled liquid VP: 0.00638 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):  85.64
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-006  atm-m3/mole
   Group Method:   8.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -4.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9392
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6130
   Biowin6 (MITI Non-Linear Model):   0.3424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8402
 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):  0.851 Pa (0.00638 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-006 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2248 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.5
      Log Koc:  2.284 

 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 = 1.681 (BCF = 47.96)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      963.9  hours   (40.16 days)
    Half-Life from Model Lake : 1.064E+004  hours   (443.2 days)

 Removal In Wastewater Treatment:
    Total removal:               6.58  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.489           13.4         1000       
   Water     18.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.524           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement