ChemSpider 2D Image | 2-(4-Bromo-2-fluorophenoxy)-N-cyclopropylacetamide | C11H11BrFNO2

2-(4-Bromo-2-fluorophenoxy)-N-cyclopropylacetamide

  • Molecular FormulaC11H11BrFNO2
  • Average mass288.113 Da
  • Monoisotopic mass286.995697 Da
  • ChemSpider ID1879864

More details:

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

2-(4-Brom-2-fluorphenoxy)-N-cyclopropylacetamid [German] [ACD/IUPAC Name]
2-(4-Bromo-2-fluorophenoxy)-N-cyclopropylacetamide [ACD/IUPAC Name]
2-(4-Bromo-2-fluorophénoxy)-N-cyclopropylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-bromo-2-fluorophenoxy)-N-cyclopropyl- [ACD/Index Name]
875867-33-7 [RN]
MFCD04792164

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

ZINC03404370 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 456.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 229.9±25.9 °C
Index of Refraction: 1.584
Molar Refractivity: 61.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.09
ACD/KOC (pH 5.5): 540.04
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.09
ACD/KOC (pH 7.4): 540.04
Polar Surface Area: 38 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 182.9±5.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.17E-005 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):  46.24
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1051.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.674E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -7.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0321
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9072  (months      )
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4870
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0147
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1506 E-12 cm3/molecule-sec
      Half-Life =     0.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.2
      Log Koc:  2.414 

 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 = 1.548 (BCF = 35.31)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.654E+006  hours   (1.522E+005 days)
    Half-Life from Model Lake : 3.986E+007  hours   (1.661E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00146         21.1         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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