ChemSpider 2D Image | 5-Bromo-2-anisaldehyde | C8H7BrO2

5-Bromo-2-anisaldehyde

  • Molecular FormulaC8H7BrO2
  • Average mass215.044 Da
  • Monoisotopic mass213.962936 Da
  • ChemSpider ID81876

More details:






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

246-564-3 [EINECS]
25016-01-7 [RN]
5-Brom-2-methoxybenzaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-anisaldehyde
5-Bromo-2-anisaldehyde(5-Bromo-2-methoxybenzaldehyde)
5-Bromo-2-methoxybenzaldehyde [ACD/IUPAC Name]
5-Bromo-2-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
5-Bromo-o-anisaldehyde
Benzaldehyde, 5-bromo-2-methoxy- [ACD/Index Name]
o-Anisaldehyde, 5-bromo-
More...

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

MFCD00003347 [DBID]
154296_ALDRICH [DBID]
AD-266/40988996 [DBID]
CCRIS 4693 [DBID]
NSC41186 [DBID]
ZINC00149192 [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: 289.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.7±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.43
ACD/KOC (pH 5.5): 456.33
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.43
ACD/KOC (pH 7.4): 456.33
Polar Surface Area: 26 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 141.3±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00455  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  187.6
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  830.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-007  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.863E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -4.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9514
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8708
   Biowin6 (MITI Non-Linear Model):   0.9060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7708
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  9.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7372 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.45
      Log Koc:  1.585 

 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 = 1.364 (BCF = 23.14)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      91.68  hours   (3.82 days)
    Half-Life from Model Lake :       1123  hours   (46.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.61  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.601           13           1000       
   Water     21.1            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 948 hr




                    

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