ChemSpider 2D Image | TO1576250 | C8H5BrO3

TO1576250

  • Molecular FormulaC8H5BrO3
  • Average mass229.027 Da
  • Monoisotopic mass227.942200 Da
  • ChemSpider ID85777

More details:






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

1,3-Benzodioxole-5-carboxaldehyde, 6-bromo- [ACD/Index Name]
15930-53-7 [RN]
2-Bromo-4,5-methylenedioxybenzaldehyde
6-Brom-1,3-benzodioxol-5-carbaldehyd [German] [ACD/IUPAC Name]
6-Bromo-1,3-benzodioxole-5-carbaldehyde [ACD/IUPAC Name]
6-Bromo-1,3-benzodioxole-5-carbaldéhyde [French] [ACD/IUPAC Name]
6-Bromo-1,3-benzodioxole-5-carboxaldehyde
6-Bromopiperonal
Benzaldehyde, 2-bromo-4,5-methylenedioxy-
Piperonal, 6-bromo-
More...

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

MFCD00022952 [DBID]
563013_ALDRICH [DBID]
AE-641/30608019 [DBID]
AI3-21175 [DBID]
BRN 0383965 [DBID]
CCRIS 4693 [DBID]
nchembio775-comp9 [DBID]
NSC 15639 [DBID]
NSC15639 [DBID]
ZERO/001043 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 309.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.8±27.9 °C
Index of Refraction: 1.650
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.47
ACD/KOC (pH 5.5): 291.42
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.47
ACD/KOC (pH 7.4): 291.42
Polar Surface Area: 36 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 128.5±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000509  (Modified Grain method)
    Subcooled liquid VP: 0.00185 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):  2.427e+004
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8099e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.320E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -5.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1823
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5740
   Biowin6 (MITI Non-Linear Model):   0.1395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5362
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 5.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  9.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  7.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9845 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.393144 E-17 cm3/molecule-sec
      Half-Life =     0.261 Days (at 7E11 mol/cm3)
      Half-Life =      6.261 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+004  hours   (451.9 days)
    Half-Life from Model Lake : 1.185E+005  hours   (4936 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.101           1.22         1000       
   Water     53.3            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 586 hr




                    

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