ChemSpider 2D Image | 2-(2-Bromo-4-isopropylphenoxy)-N-(4-methoxybenzyl)acetamide | C19H22BrNO3

2-(2-Bromo-4-isopropylphenoxy)-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC19H22BrNO3
  • Average mass392.287 Da
  • Monoisotopic mass391.078308 Da
  • ChemSpider ID856473

More details:

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

2-(2-Brom-4-isopropylphenoxy)-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-isopropylphenoxy)-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-(2-Bromo-4-isopropylphénoxy)-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-bromo-4-(1-methylethyl)phenoxy]-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(2-Bromo-4-isopropyl-phenoxy)-N-(4-methoxy-benzyl)-acetamide
2-(2-BROMO-4-ISOPROPYLPHENOXY)-N-[(4-METHOXYPHENYL)METHYL]ACETAMIDE
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
2-[2-bromo-4-(propan-2-yl)phenoxy]-N-(4-methoxybenzyl)acetamide
2-[2-BROMO-4-(PROPAN-2-YL)PHENOXY]-N-[(4-METHOXYPHENYL)METHYL]ACETAMIDE
667878-96-8 [RN]
More...

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

AO-081/41933265 [DBID]
ZINC00639343 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.9±30.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1261.89
    ACD/KOC (pH 5.5): 5771.78
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1261.89
    ACD/KOC (pH 7.4): 5771.78
    Polar Surface Area: 48 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 303.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.1321
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9791
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9509  (months      )
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2717
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3452
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3222 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.247E+004
      Log Koc:  4.511 

 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 = 3.279 (BCF = 1900)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.171E+008  hours   (1.738E+007 days)
    Half-Life from Model Lake : 4.551E+009  hours   (1.896E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000368        5.1          1000       
   Water     5.47            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24.1            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement