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Search term: MF = 'C_{14}H_{18}BrNO_{5}'
ChemSpider 2D Image | 2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl 3-bromo-4-hydroxy-5-methoxybenzoate | C14H18BrNO5

2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl 3-bromo-4-hydroxy-5-methoxybenzoate

  • Molecular FormulaC14H18BrNO5
  • Average mass360.200 Da
  • Monoisotopic mass359.036835 Da
  • ChemSpider ID11096477

More details:

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

2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl 3-bromo-4-hydroxy-5-methoxybenzoate [ACD/IUPAC Name]
2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl-3-brom-4-hydroxy-5-methoxybenzoat [German] [ACD/IUPAC Name]
3-Bromo-4-hydroxy-5-méthoxybenzoate de 2-[(2-méthyl-2-propanyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-hydroxy-5-methoxy-, 2-[(1,1-dimethylethyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 63.85
ACD/KOC (pH 5.5): 663.41
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 80.83
Polar Surface Area: 85 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 254.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  13.48
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1099.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9138
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1393  (months      )
   Biowin4 (Primary Survey Model) :   3.5723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6722
   Biowin6 (MITI Non-Linear Model):   0.4797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 16.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  1.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1984 E-12 cm3/molecule-sec
      Half-Life =     1.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  723.9
      Log Koc:  2.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.779  days   
  Kb Half-Life at pH 7:       1.390  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.645 (BCF = 44.13)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.364E+012  hours   (9.851E+010 days)
    Half-Life from Model Lake : 2.579E+013  hours   (1.075E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.04e-007       25.2         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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