ChemSpider 2D Image | 4-Bromocyclohexanol | C6H11BrO

4-Bromocyclohexanol

  • Molecular FormulaC6H11BrO
  • Average mass179.055 Da
  • Monoisotopic mass177.999313 Da
  • ChemSpider ID33223

More details:

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

4-Bromcyclohexanol [German] [ACD/IUPAC Name]
4-Bromocyclohexanol [ACD/IUPAC Name]
4-Bromocyclohexanol [French] [ACD/IUPAC Name]
4-BROMOCYCLOHEXANOL, TRANS-
Cyclohexanol, 4-bromo- [ACD/Index Name]
32388-22-0 [RN]
4-bromocyclohexan-1-ol
89599-47-3 [RN]
Cyclohexanol, 4-bromo-, trans- [ACD/Index Name]
MFCD20624182
More...

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

D6NFV8NR13 [DBID]
HSDB 4330 [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      1177 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 89599473; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 225.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.7±6.0 kJ/mol
Flash Point: 90.2±25.4 °C
Index of Refraction: 1.542
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 172.98
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.98
Polar Surface Area: 20 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 117.8±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0198  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4233
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-007  atm-m3/mole
   Group Method:   6.89E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -4.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7749
   Biowin2 (Non-Linear Model)     :   0.0542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5411
   Biowin6 (MITI Non-Linear Model):   0.1812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9268
 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):  2.43 Pa (0.0182 mm Hg)
  Log Koa (Koawin est  ): 6.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  8.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-005 
       Mackay model           :  9.89E-005 
       Octanol/air (Koa) model:  6.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1174 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.769 (BCF = 5.87)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.137E+004  hours   (473.8 days)
    Half-Life from Model Lake : 1.242E+005  hours   (5174 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.725           17           1000       
   Water     27.8            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 535 hr

Click to predict properties on the Chemicalize site


Advertisement