ChemSpider 2D Image | 1,18-DIBROMOOCTADECANE | C18H36Br2

1,18-DIBROMOOCTADECANE

  • Molecular FormulaC18H36Br2
  • Average mass412.286 Da
  • Monoisotopic mass410.118347 Da
  • ChemSpider ID3769897

More details:

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

1,18-Dibromoctadecan [German] [ACD/IUPAC Name]
1,18-DIBROMOOCTADECANE [ACD/IUPAC Name]
1,18-Dibromooctadécane [French] [ACD/IUPAC Name]
31772-06-2 [RN]
Octadecane, 1,18-dibromo- [ACD/Index Name]
"1,18-DIBROMOOCTADECANE"
MFCD00045050
Octadecamethylene dibromide

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

34245_FLUKA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 248.6±19.1 °C
    Index of Refraction: 1.485
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 10.04
    ACD/LogD (pH 5.5): 8.74
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1360183.13
    ACD/LogD (pH 7.4): 8.74
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1360183.13
    Polar Surface Area: 0 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 352.0±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) =  9.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-006  (Modified Grain method)
    Subcooled liquid VP: 4.06E-005 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):  9.6e-006
       log Kow used: 9.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1493e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-001  atm-m3/mole
   Group Method:   3.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.87  (KowWin est)
  Log Kaw used:  0.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4589
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5685
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0221
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.000368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.0286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4829 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.852E+005
      Log Koc:  5.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.509E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.456E+007  years  
  Kb Half-Life at pH 7: 1.456E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.103  hours
    Half-Life from Model Lake :      193.2  hours   (8.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.156           11.9         1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement