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Search term: MF = 'C_{14}H_{20}Br_{2}N_{2}O_{3}'
ChemSpider 2D Image | 2-{2,3-Dibromo-6-ethoxy-4-[(isopropylamino)methyl]phenoxy}acetamide | C14H20Br2N2O3

2-{2,3-Dibromo-6-ethoxy-4-[(isopropylamino)methyl]phenoxy}acetamide

  • Molecular FormulaC14H20Br2N2O3
  • Average mass424.128 Da
  • Monoisotopic mass421.984039 Da
  • ChemSpider ID12554718

More details:

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

2-{2,3-Dibrom-6-ethoxy-4-[(isopropylamino)methyl]phenoxy}acetamid [German] [ACD/IUPAC Name]
2-{2,3-Dibromo-6-ethoxy-4-[(isopropylamino)methyl]phenoxy}acetamide [ACD/IUPAC Name]
2-{2,3-Dibromo-6-éthoxy-4-[(isopropylamino)méthyl]phénoxy}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2,3-dibromo-6-ethoxy-4-[[(1-methylethyl)amino]methyl]phenoxy]- [ACD/Index Name]
2-(2,3-dibromo-6-ethoxy-4-{[(methylethyl)amino]methyl}phenoxy)acetamide
2-[2,3-Dibromo-6-ethoxy-4-(isopropylamino-methyl)-phenoxy]-acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 116.49
Polar Surface Area: 74 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 278.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  7.934
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.370E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8439  (months      )
   Biowin4 (Primary Survey Model) :   3.3317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3462
 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):  1.21E-005 Pa (9.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  2.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8487 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3323
      Log Koc:  3.522 

 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 = 1.497 (BCF = 31.38)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.414E+011  hours   (2.672E+010 days)
    Half-Life from Model Lake : 6.997E+012  hours   (2.915E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.39e-007       2.32         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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