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Search term: MF = 'C_{14}H_{18}BrNO_{5}'
ChemSpider 2D Image | 4-{[2-(3-Bromo-4,5-dimethoxyphenyl)ethyl]amino}-4-oxobutanoic acid | C14H18BrNO5

4-{[2-(3-Bromo-4,5-dimethoxyphenyl)ethyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC14H18BrNO5
  • Average mass360.200 Da
  • Monoisotopic mass359.036835 Da
  • ChemSpider ID7441084

More details:

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

4-{[2-(3-Brom-4,5-dimethoxyphenyl)ethyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{[2-(3-Bromo-4,5-dimethoxyphenyl)ethyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-{[2-(3-bromo-4,5-diméthoxyphényl)éthyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]amino]-4-oxo- [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: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 25.31
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 253.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  161.2
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1222.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -14.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0671
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6154
   Biowin6 (MITI Non-Linear Model):   0.4349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4172
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 16.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2282 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.81
      Log Koc:  1.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+013  hours   (1.279E+012 days)
    Half-Life from Model Lake : 3.349E+014  hours   (1.395E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.87e-008       5.55         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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