ChemSpider 2D Image | 2-Bromodecanal | C10H19BrO

2-Bromodecanal

  • Molecular FormulaC10H19BrO
  • Average mass235.161 Da
  • Monoisotopic mass234.061920 Da
  • ChemSpider ID111310

More details:

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

2-Bromdecanal [German] [ACD/IUPAC Name]
2-Bromodecanal [ACD/IUPAC Name]
2-Bromodécanal [French] [ACD/IUPAC Name]
Decanal, 2-bromo- [ACD/Index Name]
2-bromo-1-decanal
93245-72-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 259.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 10.6±7.2 °C
Index of Refraction: 1.462
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1260.49
ACD/KOC (pH 5.5): 5767.19
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1260.49
ACD/KOC (pH 7.4): 5767.19
Polar Surface Area: 17 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 204.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    Subcooled liquid VP: 0.0132 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):  10.26
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.740E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -2.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9825
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0291  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0095  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8163
   Biowin6 (MITI Non-Linear Model):   0.7006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9365
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 6.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  8.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2077 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.9
      Log Koc:  2.512 

 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 = 1.405 (BCF = 25.43)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.47  hours
    Half-Life from Model Lake :      275.6  hours   (11.48 days)

 Removal In Wastewater Treatment:
    Total removal:              33.59  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.68  percent
    Total to Air:                2.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            12.7         1000       
   Water     20.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  2.82            3.24e+003    0          
     Persistence Time: 458 hr

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