ChemSpider 2D Image | 3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-2-phenyl-3-pentanol | C21H28BrNO2

3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-2-phenyl-3-pentanol

  • Molecular FormulaC21H28BrNO2
  • Average mass406.357 Da
  • Monoisotopic mass405.130341 Da
  • ChemSpider ID3286346

More details:

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

3-(4-Bromophenyl)-1-[(4-hydroxybutyl)amino]-2-phenyl-3-pentanol [ACD/IUPAC Name]
3-(4-Bromophényl)-1-[(4-hydroxybutyl)amino]-2-phényl-3-pentanol [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-1-[(4-hydroxybutyl)amino]-2-phenyl-3-pentanol [German] [ACD/IUPAC Name]
Benzeneethanol, α-(4-bromophenyl)-α-ethyl-β-[[(4-hydroxybutyl)amino]methyl]- [ACD/Index Name]
3-(4-BROMOPHENYL)-1-[(4-HYDROXYBUTYL)AMINO]-2-PHENYLPENTAN-3-OL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.5±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 7.34
Polar Surface Area: 52 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 320.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  2.003
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.366E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.1738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   3.0636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1662
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3775 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5989
      Log Koc:  3.777 

 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 = 2.394 (BCF = 248)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+009  hours   (1.171E+008 days)
    Half-Life from Model Lake : 3.066E+010  hours   (1.277E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.01            2.33         1000       
   Water     7.29            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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