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Search term: MF = 'C_{18}H_{35}BrO_{2}'
ChemSpider 2D Image | 2-bromostearic acid | C18H35BrO2

2-bromostearic acid

  • Molecular FormulaC18H35BrO2
  • Average mass363.373 Da
  • Monoisotopic mass362.182037 Da
  • ChemSpider ID88390

More details:

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

142-94-9 [RN]
2-Bromoctadecansäure [German] [ACD/IUPAC Name]
2-Bromooctadecanoic acid [ACD/IUPAC Name]
2-bromostearic acid
2-BROMOSTEARIC ACID, TECH.
Acide 2-bromooctadécanoïque [French] [ACD/IUPAC Name]
MFCD00021694 [MDL number]
Octadecanoic acid, 2-bromo- [ACD/Index Name]
[142-94-9] [RN]
17108-71-3 [RN]
More...

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

B8252_SIGMA [DBID]
LMFA01090015 [DBID]
NCIOpen2_007683 [DBID]
NSC 58376 [DBID]
NSC58376 [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: 431.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±6.0 kJ/mol
    Flash Point: 214.5±21.2 °C
    Index of Refraction: 1.479
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 8.82
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 2784.51
    ACD/KOC (pH 5.5): 1973.14
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 191.86
    ACD/KOC (pH 7.4): 135.96
    Polar Surface Area: 37 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 333.8±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-006 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):  0.001233
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.105E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -3.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7095
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0880  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.2642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2086
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2353 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.93E+004
      Log Koc:  4.285 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      192.1  hours   (8.003 days)
    Half-Life from Model Lake :       2255  hours   (93.97 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.353           12.1         1000       
   Water     3.7             360          1000       
   Soil      29.2            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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