ChemSpider 2D Image | 2-[Bis(5-methyl-2-furyl)methyl]-6-bromo-4-nitrophenol | C17H14BrNO5

2-[Bis(5-methyl-2-furyl)methyl]-6-bromo-4-nitrophenol

  • Molecular FormulaC17H14BrNO5
  • Average mass392.201 Da
  • Monoisotopic mass391.005524 Da
  • ChemSpider ID2032593

More details:

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

2-[Bis(5-methyl-2-furyl)methyl]-6-brom-4-nitrophenol [German] [ACD/IUPAC Name]
2-[Bis(5-methyl-2-furyl)methyl]-6-bromo-4-nitrophenol [ACD/IUPAC Name]
2-[Bis(5-méthyl-2-furyl)méthyl]-6-bromo-4-nitrophénol [French] [ACD/IUPAC Name]
2-[Bis-(5-methyl-furan-2-yl)-methyl]-6-bromo-4-nitro-phenol
Phenol, 2-[bis(5-methyl-2-furanyl)methyl]-6-bromo-4-nitro- [ACD/Index Name]
2-(bis(5-methyl-2-furyl)methyl)-6-bromo-4-nitrophenol
2-(bis(5-methyl-2-furyl)methyl)-6-bromo-4-nitrophenol (en)
2-[bis(5-methylfuran-2-yl)methyl]-6-bromo-4-nitrophenol
201003-01-2 [RN]
AC1MBIXM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00612942 [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: 417.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 206.5±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 991.07
ACD/KOC (pH 5.5): 3021.34
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 18.98
ACD/KOC (pH 7.4): 57.87
Polar Surface Area: 92 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 257.3±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.03506
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.317E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -9.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4253
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8587  (months      )
   Biowin4 (Primary Survey Model) :   2.8541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2888
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6947
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  2.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3520 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.081E+006
      Log Koc:  6.034 

 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 = 4.322 (BCF = 2.097e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+008  hours   (6.283E+006 days)
    Half-Life from Model Lake : 1.645E+009  hours   (6.854E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.000578        1.27         1000       
   Water     1.59            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  54              1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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