ChemSpider 2D Image | 3-Bromo-1-{[(2,5-dimethylphenyl)amino]methyl}-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-ol | C21H22BrNO2

3-Bromo-1-{[(2,5-dimethylphenyl)amino]methyl}-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-ol

  • Molecular FormulaC21H22BrNO2
  • Average mass400.309 Da
  • Monoisotopic mass399.083374 Da
  • ChemSpider ID1740384

More details:

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

2-Dibenzofuranol, 3-bromo-1-[[(2,5-dimethylphenyl)amino]methyl]-6,7,8,9-tetrahydro- [ACD/Index Name]
3-Brom-1-{[(2,5-dimethylphenyl)amino]methyl}-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-ol [German] [ACD/IUPAC Name]
3-Bromo-1-{[(2,5-dimethylphenyl)amino]methyl}-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-ol [ACD/IUPAC Name]
3-Bromo-1-{[(2,5-diméthylphényl)amino]méthyl}-6,7,8,9-tétrahydrodibenzo[b,d]furan-2-ol [French] [ACD/IUPAC Name]
3-BROMO-1-[(2,5-DIMETHYLANILINO)METHYL]-6,7,8,9-TETRAHYDRODIBENZOFURAN-2-OL

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

ChemDiv1_022022 [DBID]
ZINC03208759 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 274.8±28.7 °C
Index of Refraction: 1.684
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30954.86
ACD/KOC (pH 5.5): 56808.66
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 18511.73
ACD/KOC (pH 7.4): 33972.91
Polar Surface Area: 45 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 280.5±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.52E-009 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):  0.01115
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5474
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8005  (months      )
   Biowin4 (Primary Survey Model) :   2.7739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4173
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9772
 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):  6.03E-007 Pa (4.52E-009 mm Hg)
  Log Koa (Koawin est  ): 17.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98 
       Octanol/air (Koa) model:  4.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.7368 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.957 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.333E+006
      Log Koc:  6.125 

 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 = 4.748 (BCF = 5.591e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.461E+008  hours   (3.109E+007 days)
    Half-Life from Model Lake :  8.14E+009  hours   (3.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.000846        0.732        1000       
   Water     1.31            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 5.9e+003 hr

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