ChemSpider 2D Image | 1-[(4-Bromophenyl)amino]-3-[4-(2-methyl-2-propanyl)phenoxy]-2-propanol | C19H24BrNO2

1-[(4-Bromophenyl)amino]-3-[4-(2-methyl-2-propanyl)phenoxy]-2-propanol

  • Molecular FormulaC19H24BrNO2
  • Average mass378.303 Da
  • Monoisotopic mass377.099030 Da
  • ChemSpider ID2245965

More details:

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

1-[(4-Bromophenyl)amino]-3-[4-(2-methyl-2-propanyl)phenoxy]-2-propanol [ACD/IUPAC Name]
1-[(4-Bromophényl)amino]-3-[4-(2-méthyl-2-propanyl)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
1-[(4-Bromphenyl)amino]-3-[4-(2-methyl-2-propanyl)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
2-Propanol, 1-[(4-bromophenyl)amino]-3-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
1-((4-bromophenyl)amino)-3-(4-(tert-butyl)phenoxy)propan-2-ol
1-[(4-bromophenyl)amino]-3-(4-tert-butylphenoxy)-2-propanol
1-[(4-BROMOPHENYL)AMINO]-3-(4-TERT-BUTYLPHENOXY)PROPAN-2-OL
831205-14-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5138.28
ACD/KOC (pH 5.5): 15745.76
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5164.35
ACD/KOC (pH 7.4): 15825.64
Polar Surface Area: 41 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 291.1±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  0.1809
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3301
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9819  (months      )
   Biowin4 (Primary Survey Model) :   3.0932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1349
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5812
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6303 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2113
      Log Koc:  3.325 

 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 = 2.583 (BCF = 383)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.49E+008  hours   (3.954E+007 days)
    Half-Life from Model Lake : 1.035E+010  hours   (4.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000329        3.85         1000       
   Water     5.72            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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