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ChemSpider 2D Image | 4-Bromo-N-(2-furylmethyl)benzamide | C12H10BrNO2

4-Bromo-N-(2-furylmethyl)benzamide

  • Molecular FormulaC12H10BrNO2
  • Average mass280.117 Da
  • Monoisotopic mass278.989471 Da
  • ChemSpider ID587703

More details:

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

{[(4-Bromobenzoyl)amino]methyl}furan
312587-75-0 [RN]
4-Brom-N-(2-furylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2-furanylmethyl)benzamide
4-Bromo-N-(2-furylmethyl)benzamide [ACD/IUPAC Name]
4-Bromo-N-(2-furylméthyl)benzamide [French] [ACD/IUPAC Name]
4-bromo-N-(furan-2-ylmethyl)benzamide
Benzamide, 4-bromo-N-(2-furanylmethyl)- [ACD/Index Name]
(4-bromophenyl)-N-(2-furylmethyl)carboxamide
[312587-75-0] [RN]
More...

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

BAS 00912320 [DBID]
BIM-0019208.P001 [DBID]
CBMicro_019217 [DBID]
EU-0004616 [DBID]
ZINC00037545 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 429.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.3±25.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.83
    ACD/KOC (pH 5.5): 821.61
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.83
    ACD/KOC (pH 7.4): 821.61
    Polar Surface Area: 42 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 189.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-007  (Modified Grain method)
    Subcooled liquid VP: 8.02E-006 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):  31.3
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.874E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7140
   Biowin2 (Non-Linear Model)     :   0.5111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1740
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  0.00107 Pa (8.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.0569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.092 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0847 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2644
      Log Koc:  3.422 

 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 = 1.742 (BCF = 55.21)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.281E+006  hours   (2.617E+005 days)
    Half-Life from Model Lake : 6.853E+007  hours   (2.855E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00131         2.31         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.414           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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