ChemSpider 2D Image | 3-Bromo-p-tolualdehyde | C8H7BrO

3-Bromo-p-tolualdehyde

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID713519

More details:

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

36276-24-1 [RN]
3-Brom-4-methylbenzaldehyd [German] [ACD/IUPAC Name]
3-Bromo-4-methylbenzaldehyde [ACD/IUPAC Name]
3-Bromo-4-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
3-Bromo-p-tolualdehyde
Benzaldehyde, 3-bromo-4-methyl- [ACD/Index Name]
[36276-24-1] [RN]
3-Bromo-4-methyl benzaldehyde
3-Bromo-4-methyl-benzaldehyde
3-Bromo-4-Methylbenzaldehyde (en)
More...

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

MFCD04971197 [DBID]
AB-131/25126042 [DBID]
CCRIS 4693 [DBID]
ZINC00330111 [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: 256.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 92.2±9.1 °C
Index of Refraction: 1.597
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.14
ACD/KOC (pH 5.5): 788.04
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.14
ACD/KOC (pH 7.4): 788.04
Polar Surface Area: 17 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 133.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0162  (Modified Grain method)
    Subcooled liquid VP: 0.0255 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):  90.77
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  487.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-006  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.674E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8817
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7643
   Biowin6 (MITI Non-Linear Model):   0.8446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3006
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 6.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7772 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 1.724 (BCF = 52.91)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      67.52  hours   (2.813 days)
    Half-Life from Model Lake :      854.9  hours   (35.62 days)

 Removal In Wastewater Treatment:
    Total removal:               7.81  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.02  percent
    Total to Air:                0.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           14.4         1000       
   Water     18.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.584           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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