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Search term: 16831 (Found by CSID)
ChemSpider 2D Image | 11-Bromoundecanoic acid | C11H21BrO2

11-Bromoundecanoic acid

  • Molecular FormulaC11H21BrO2
  • Average mass265.187 Da
  • Monoisotopic mass264.072479 Da
  • ChemSpider ID16831

More details:

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

11-Bromoundecanoic acid [ACD/IUPAC Name]
11-Bromundecansäure [German] [ACD/IUPAC Name]
1767205 [Beilstein]
220-602-9 [EINECS]
2834-05-1 [RN]
Acide 11-bromoundécanoïque [French] [ACD/IUPAC Name]
MFCD00002732 [MDL number]
Undecanoic acid, 11-bromo- [ACD/Index Name]
"UNDECANOIC ACID, 11-BROMO-"
"UNDECANOIC ACID, 11-BROMO-"|11-BROMOUNDECANOIC ACID
More...

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

01.05.2834 [DBID]
165816_ALDRICH [DBID]
2834-05-01 [DBID]
B82804_ALDRICH [DBID]
LMFA01090005 [DBID]
NSC 14781 [DBID]
NSC14781 [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: 353.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.8±6.0 kJ/mol
Flash Point: 167.6±20.4 °C
Index of Refraction: 1.484
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 155.84
ACD/KOC (pH 5.5): 766.85
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 12.30
Polar Surface Area: 37 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 217.9±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    MP  (exp database):  57 deg C
    Subcooled liquid VP: 0.00025 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):  3.482
       log Kow used: 4.85 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  53 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2137 mg/L
    Wat Sol (Exper. database match) =  53.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-007  atm-m3/mole
   Group Method:   1.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -4.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6478
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6953
   Biowin6 (MITI Non-Linear Model):   0.4362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6418
 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):  0.0333 Pa (0.00025 mm Hg)
  Log Koa (Koawin est  ): 9.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.000526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00324 
       Mackay model           :  0.00715 
       Octanol/air (Koa) model:  0.0404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1231 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7629  hours   (317.9 days)
    Half-Life from Model Lake : 8.336E+004  hours   (3473 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.794           21.2         1000       
   Water     16.9            360          1000       
   Soil      68.3            720          1000       
   Sediment  14              3.24e+003    0          
     Persistence Time: 656 hr

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