ChemSpider 2D Image | Bromadol | C22H28BrNO

Bromadol

  • Molecular FormulaC22H28BrNO
  • Average mass402.368 Da
  • Monoisotopic mass401.135406 Da
  • ChemSpider ID8063011

More details:

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

4-(4-Bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexanol [ACD/IUPAC Name]
4-(4-Bromophényl)-4-(diméthylamino)-1-(2-phényléthyl)cyclohexanol [French] [ACD/IUPAC Name]
4-(4-bromophenyl)-4-(dimethylamino)-1-phenethylcyclohexanol
4-(4-Bromphenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexanol [German] [ACD/IUPAC Name]
Bromadol [Wiki]
Cyclohexanol, 4-(4-bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)- [ACD/Index Name]
(trans) 4-(4-Bromo-phenyl)-4-dimethylamino-1-phenethyl-cyclohexanol
108914-87-0 [RN]
4-(4-Bromophenyl)-4-dimethylamino-1-phenethylcyclohexanol
4-?(4-?bromophenyl)?-?4-?(dimethylamino)?-?1-?(2-?phenylethyl)?-Cyclohexanol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 488.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 249.4±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 12.38
ACD/KOC (pH 5.5): 32.59
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 415.05
ACD/KOC (pH 7.4): 1092.92
Polar Surface Area: 23 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 312.2±5.0 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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-009 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):  0.2346
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0553
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4552  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1203
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2829
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0586 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.397E+004
      Log Koc:  4.380 

 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 = 3.907 (BCF = 8064)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+008  hours   (4.409E+006 days)
    Half-Life from Model Lake : 1.154E+009  hours   (4.809E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00213         2.79         1000       
   Water     1.28            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  39.7            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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