ChemSpider 2D Image | 1-[1-(3-Bromo-4-methoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol | C17H26BrNO2

1-[1-(3-Bromo-4-methoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol

  • Molecular FormulaC17H26BrNO2
  • Average mass356.298 Da
  • Monoisotopic mass355.114685 Da
  • ChemSpider ID14892542

More details:

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

1-[1-(3-Brom-4-methoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol [German] [ACD/IUPAC Name]
1-[1-(3-Bromo-4-methoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol [ACD/IUPAC Name]
1-[1-(3-Bromo-4-méthoxyphényl)-2-(diméthylamino)éthyl]cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 1-[1-(3-bromo-4-methoxyphenyl)-2-(dimethylamino)ethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 219.0±27.3 °C
Index of Refraction: 1.564
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.80
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 14.86
ACD/KOC (pH 7.4): 83.03
Polar Surface Area: 33 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 277.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.68E-007 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):  15.86
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  310.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-012  atm-m3/mole
   Group Method:   1.20E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2650
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7473  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5754
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6378 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2421
      Log Koc:  3.384 

 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 = 2.511 (BCF = 324.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.21E+007  hours   (3.837E+006 days)
    Half-Life from Model Lake : 1.005E+009  hours   (4.186E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       9.03e-005       2.34         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.61            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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