ChemSpider 2D Image | 5-Bromo-2-butoxybenzaldehyde | C11H13BrO2

5-Bromo-2-butoxybenzaldehyde

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID1283047

More details:






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

515148-88-6 [RN]
5-Brom-2-butoxybenzaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-butoxybenzaldehyde [ACD/IUPAC Name]
5-Bromo-2-butoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-butoxy- [ACD/Index Name]
[515148-88-6] [RN]
5-bromo-2-butoxy-benzaldehyde
5-Bromo-2-n-butoxybenzaldehyde
SH-5245
VS-04169

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

MFCD02257402 [DBID]
ZINC01791478 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 331.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.0±22.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 61.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 299.13
    ACD/KOC (pH 5.5): 2059.80
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 299.13
    ACD/KOC (pH 7.4): 2059.80
    Polar Surface Area: 26 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 190.8±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) =  4.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  313.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  85.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000246  (Modified Grain method)
        Subcooled liquid VP: 0.000928 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):  6.115
           log Kow used: 4.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24.302 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.41E-007  atm-m3/mole
       Group Method:   2.56E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.361E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.15  (KowWin est)
      Log Kaw used:  -4.519  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.669
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0398
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7575  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8661  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8939
       Biowin6 (MITI Non-Linear Model):   0.9121
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5310
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.124 Pa (0.000928 mm Hg)
      Log Koa (Koawin est  ): 8.669
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.42E-005 
           Octanol/air (Koa) model:  0.000115 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000875 
           Mackay model           :  0.00194 
           Octanol/air (Koa) model:  0.00908 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.2524 E-12 cm3/molecule-sec
          Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.107 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  241.2
          Log Koc:  2.382 
    
     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 = 2.499 (BCF = 315.4)
           log Kow used: 4.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      38.31  hours   (1.596 days)
        Half-Life from Model Lake :      552.4  hours   (23.02 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.02  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    36.79  percent
        Total to Air:                0.86  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.798           8.21         1000       
       Water     22.2            360          1000       
       Soil      73.1            720          1000       
       Sediment  3.92            3.24e+003    0          
         Persistence Time: 473 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement