ChemSpider 2D Image | 5-Bromo-2-ethoxy-N-(4-isopropoxybenzyl)benzamide | C19H22BrNO3

5-Bromo-2-ethoxy-N-(4-isopropoxybenzyl)benzamide

  • Molecular FormulaC19H22BrNO3
  • Average mass392.287 Da
  • Monoisotopic mass391.078308 Da
  • ChemSpider ID1655397

More details:

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

5-Brom-2-ethoxy-N-(4-isopropoxybenzyl)benzamid [German] [ACD/IUPAC Name]
5-Bromo-2-ethoxy-N-(4-isopropoxybenzyl)benzamide [ACD/IUPAC Name]
5-Bromo-2-éthoxy-N-(4-isopropoxybenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-2-ethoxy-N-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
5-BROMO-2-ETHOXY-N-[(4-ISOPROPOXYPHENYL)METHYL]BENZAMIDE
5-BROMO-2-ETHOXY-N-{[4-(PROPAN-2-YLOXY)PHENYL]METHYL}BENZAMIDE

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

ZINC02861606 [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: 502.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.8±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3323.09
ACD/KOC (pH 5.5): 11542.88
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3323.09
ACD/KOC (pH 7.4): 11542.88
Polar Surface Area: 48 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 304.6±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) =  5.36

 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):  0.08982
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9244
   Biowin2 (Non-Linear Model)     :   0.9502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0258  (months      )
   Biowin4 (Primary Survey Model) :   3.4879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4297
 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  ): 15.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  1.07E+003 
   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 =  59.4886 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 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    :  1.326E+004
      Log Koc:  4.123 

 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 = 3.430 (BCF = 2690)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.06E+008  hours   (3.775E+007 days)
    Half-Life from Model Lake : 9.883E+009  hours   (4.118E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000157        4.32         1000       
   Water     4.65            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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