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ChemSpider 2D Image | 4-Bromobutanal | C4H7BrO

4-Bromobutanal

  • Molecular FormulaC4H7BrO
  • Average mass151.002 Da
  • Monoisotopic mass149.968018 Da
  • ChemSpider ID2284025

More details:






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

254-090-3 [EINECS]
38694-47-2 [RN]
4-Brombutanal [German] [ACD/IUPAC Name]
4-Bromobutanal [ACD/IUPAC Name]
4-Bromobutanal [French] [ACD/IUPAC Name]
Butanal, 4-bromo- [ACD/Index Name]
4-BROMOBUTANAL|4-BROMOBUTANAL
4-Bromobutylaldehyde
4-bromobutyraldehyde
MFCD07780175

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

Density: 1.4±0.1 g/cm3
Boiling Point: 177.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 87.6±9.9 °C
Index of Refraction: 1.455
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 123.61
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.87
ACD/KOC (pH 7.4): 123.61
Polar Surface Area: 17 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 105.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7677
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   2.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.574E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9193
   Biowin6 (MITI Non-Linear Model):   0.8379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3957
 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):  308 Pa (2.31 mm Hg)
  Log Koa (Koawin est  ): 4.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-009 
       Octanol/air (Koa) model:  6.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-007 
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  5.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6188 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.399
      Log Koc:  0.973 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      316.8  hours   (13.2 days)
    Half-Life from Model Lake :       3559  hours   (148.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            10.9         1000       
   Water     42.3            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 362 hr




                    

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