ChemSpider 2D Image | 6-Bromoveratraldehyde | C9H9BrO3

6-Bromoveratraldehyde

  • Molecular FormulaC9H9BrO3
  • Average mass245.070 Da
  • Monoisotopic mass243.973495 Da
  • ChemSpider ID71671

More details:

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

226-390-4 [EINECS]
2-Brom-4,5-dimethoxybenzaldehyd [German] [ACD/IUPAC Name]
2-Brom-4,5-dimethoxybenzolcarbaldehyd
2-Bromo-4,5-dimethoxybenzaldehyde [ACD/IUPAC Name]
2-Bromo-4,5-diméthoxybenzaldéhyde [French] [ACD/IUPAC Name]
5392-10-9 [RN]
6-Bromoveratraldehyde
Benzaldehyde, 2-bromo-4,5-dimethoxy- [ACD/Index Name]
[5392-10-9] [RN]
226-390-4MFCD00003301
More...

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

MFCD00003301 [DBID]
09.10.5392 [DBID]
155578_ALDRICH [DBID]
5392/10/9 0:00:00 [DBID]
5392109 [DBID]
AE-641/30608008 [DBID]
AI3-31288 [DBID]
CCRIS 4693 [DBID]
NSC3254 [DBID]
ZINC00056468 [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: 316.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 145.0±26.5 °C
Index of Refraction: 1.568
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.92
ACD/KOC (pH 5.5): 347.73
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.92
ACD/KOC (pH 7.4): 347.73
Polar Surface Area: 36 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 165.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000526  (Modified Grain method)
    Subcooled liquid VP: 0.00192 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):  304.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-008  atm-m3/mole
   Group Method:   7.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -6.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0690
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9689
   Biowin6 (MITI Non-Linear Model):   0.9322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9647
 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):  0.256 Pa (0.00192 mm Hg)
  Log Koa (Koawin est  ): 8.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  5.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000423 
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.00455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3932 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00068 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.94
      Log Koc:  1.446 

 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 = 1.029 (BCF = 10.69)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      120.2  hours   (5.007 days)
    Half-Life from Model Lake :       1442  hours   (60.09 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           11.5         1000       
   Water     26.4            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 842 hr

Click to predict properties on the Chemicalize site


Advertisement