ChemSpider 2D Image | 12-Bromo-1-dodecanol | C12H25BrO

12-Bromo-1-dodecanol

  • Molecular FormulaC12H25BrO
  • Average mass265.230 Da
  • Monoisotopic mass264.108856 Da
  • ChemSpider ID121544

More details:

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

12-Brom-1-dodecanol [German] [ACD/IUPAC Name]
12-Bromo-1-dodecanol [ACD/IUPAC Name]
12-Bromo-1-dodécanol [French] [ACD/IUPAC Name]
12-bromododecan-1-ol
1-Dodecanol, 12-bromo- [ACD/Index Name]
3344-77-2 [RN]
MFCD00004754 [MDL number]
[3344-77-2] [RN]
12-bromo-1-dodecanol(rs20014579)
12-Bromo-dodecan-1-ol
More...

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

1742764 [DBID]
L7CYF0086V [DBID]
16975_FLUKA [DBID]
224677_ALDRICH [DBID]
UNII:L7CYF0086V [DBID]
UNII-L7CYF0086V [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 299.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.6±6.0 kJ/mol
Flash Point: 125.9±10.1 °C
Index of Refraction: 1.476
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2269.55
ACD/KOC (pH 5.5): 8785.72
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2269.55
ACD/KOC (pH 7.4): 8785.72
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 237.3±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  2.704
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7338
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7739
   Biowin6 (MITI Non-Linear Model):   0.6155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6398
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 8.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.00876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7284 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.4
      Log Koc:  2.781 

 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 = 2.237 (BCF = 172.7)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        326  hours   (13.58 days)
    Half-Life from Model Lake :       3693  hours   (153.9 days)

 Removal In Wastewater Treatment:
    Total removal:              80.91  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.19  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.918           14.5         1000       
   Water     16.8            360          1000       
   Soil      58.1            720          1000       
   Sediment  24.2            3.24e+003    0          
     Persistence Time: 611 hr

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