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Search term: brofoxine (Found by approved synonym)
ChemSpider 2D Image | brofoxine | C10H10BrNO2

brofoxine

  • Molecular FormulaC10H10BrNO2
  • Average mass256.096 Da
  • Monoisotopic mass254.989487 Da
  • ChemSpider ID28428

More details:

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

21440-97-1 [RN]
244-389-7 [EINECS]
2H-3,1-Benzoxazin-2-one, 6-bromo-1,4-dihydro-4,4-dimethyl- [ACD/Index Name]
6-Brom-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazin-2-on [German] [ACD/IUPAC Name]
6-Bromo-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one [ACD/IUPAC Name]
6-Bromo-4,4-diméthyl-1,4-dihydro-2H-3,1-benzoxazin-2-one [French] [ACD/IUPAC Name]
6-Bromo-4,4-dimethyl-1,4-dihydrobenzo-[d][1,3]oxazin-2-one
6-Bromo-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
6P1O8U403T
brofoxina [Spanish] [INN]
More...

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

3445 [DBID]
BRN 0644652 [DBID]
CCRIS 4693 [DBID]
D02638 [DBID]
FI 6820 [DBID]
FI-6820 [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: 269.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 117.0±27.3 °C
    Index of Refraction: 1.554
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.74
    ACD/KOC (pH 5.5): 1396.16
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.74
    ACD/KOC (pH 7.4): 1396.16
    Polar Surface Area: 38 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 174.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-006  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  138
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  767.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -6.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4751
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0905
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4812
 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):  0.009 Pa (6.75E-005 mm Hg)
  Log Koa (Koawin est  ): 8.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  0.00816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4111 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509.5
      Log Koc:  2.707 

 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 = 1.284 (BCF = 19.21)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.221E+004  hours   (1759 days)
    Half-Life from Model Lake : 4.606E+005  hours   (1.919E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0788          2.88         1000       
   Water     19.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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