Found 22 results

Search term: MF = 'C_{20}H_{19}Br_{2}NO_{2}'
ChemSpider 2D Image | 2,4-Dibromo-3-phenyl-6-(1-piperidinylmethyl)-1-benzofuran-5-ol | C20H19Br2NO2

2,4-Dibromo-3-phenyl-6-(1-piperidinylmethyl)-1-benzofuran-5-ol

  • Molecular FormulaC20H19Br2NO2
  • Average mass465.178 Da
  • Monoisotopic mass462.978241 Da
  • ChemSpider ID45798

More details:

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

2,4-Dibrom-3-phenyl-6-(1-piperidinylmethyl)-1-benzofuran-5-ol [German] [ACD/IUPAC Name]
2,4-Dibromo-3-phenyl-6-(1-piperidinylmethyl)-1-benzofuran-5-ol [ACD/IUPAC Name]
2,4-Dibromo-3-phényl-6-(1-pipéridinylméthyl)-1-benzofuran-5-ol [French] [ACD/IUPAC Name]
5-Benzofuranol, 2,4-dibromo-3-phenyl-6-(1-piperidinylmethyl)- [ACD/Index Name]
2,4-Dibromo-3-phenyl-6-(piperadinomethyl)-5-benzofuranol
5-20-03-00378 [Beilstein]
5-Benzofuranol, 2,4-dibromo-3-phenyl-6-(piperidinomethyl)-
69405-80-7 [RN]

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

BRN 1267802 [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: 517.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 143.55
ACD/KOC (pH 5.5): 347.89
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 447.64
ACD/KOC (pH 7.4): 1084.83
Polar Surface Area: 37 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 288.8±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-012  (Modified Grain method)
    Subcooled liquid VP: 8.06E-010 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):  0.0849
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.355E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -10.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3440
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7228  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6261  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1198
 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):  1.07E-007 Pa (8.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  8.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9844 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.129E+006
      Log Koc:  6.710 

 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 = 4.072 (BCF = 1.18e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.664E+010  hours   (1.527E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.000534        1.85         1000       
   Water     0.736           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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