ChemSpider 2D Image | 3,5-Dibromo-4-hydroxybenzaldehyde | C7H4Br2O2

3,5-Dibromo-4-hydroxybenzaldehyde

  • Molecular FormulaC7H4Br2O2
  • Average mass279.914 Da
  • Monoisotopic mass277.857788 Da
  • ChemSpider ID17097

More details:

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

221-017-1 [EINECS]
2973-77-5 [RN]
3,5-Dibrom-4-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
3,5-Dibrom-4-hydroxybenzolcarbaldehyd
3,5-Dibromo-4-hydroxybenzaldehyde [ACD/IUPAC Name]
3,5-Dibromo-4-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-dibromo-4-hydroxy- [ACD/Index Name]
[2973-77-5] [RN]
3, 5-Dibromo-4-hydroxybenzaldehyde
3,5-DIBROMO-4-HYDROXY BENZALDEHYDE
More...

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

MFCD00016980 [DBID]
453137_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC72944 [DBID]
ZINC00057039 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 273.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 119.1±25.9 °C
Index of Refraction: 1.687
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 22.09
ACD/KOC (pH 5.5): 183.29
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.58
Polar Surface Area: 37 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 131.9±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 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):  163.9
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1242.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-010  atm-m3/mole
   Group Method:   6.00E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7940
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7050
   Biowin6 (MITI Non-Linear Model):   0.7153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8485
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 11.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2878 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 1.218 (BCF = 16.51)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  6E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.633E+006  hours   (6.803E+004 days)
    Half-Life from Model Lake : 1.781E+007  hours   (7.421E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00458         14.8         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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