ChemSpider 2D Image | 4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol | C22H20N2O4

4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol

  • Molecular FormulaC22H20N2O4
  • Average mass376.405 Da
  • Monoisotopic mass376.142303 Da
  • ChemSpider ID11723500

More details:

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

4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol [ACD/IUPAC Name]
4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[1-(4-Hydroxy-3-méthoxybenzyl)-1H-benzimidazol-2-yl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[[2-(4-hydroxy-3-methoxyphenyl)-1H-benzimidazol-1-yl]methyl]-2-methoxy- [ACD/Index Name]
(4E)-4-[3-[(4-hydroxy-3-methoxyphenyl)methyl]-1H-benzimidazol-2-ylidene]-2-methoxycyclohexa-2,5-dien-1-one
2-(4-Hydroxy-3-methoxyphenyl)-1-vanilylbenzimidazole
4-(1-(4-hydroxy-3-methoxybenzyl)-1H-benzo[d]imidazol-2-yl)-2-methoxyphenol
4-[[2-(4-hydroxy-3-methoxy-phenyl)benzimidazol-1-yl]methyl]-2-methoxy-phenol
4-[[2-(4-HYDROXY-3-METHOXYPHENYL)BENZIMIDAZOL-1-YL]METHYL]-2-METHOXYPHENOL
4-[3-[(4-hydroxy-3-methoxyphenyl)methyl]-1H-benzimidazol-2-ylidene]-2-methoxycyclohexa-2,5-dien-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 638.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 339.7±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 104.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 359.71
ACD/KOC (pH 5.5): 2332.73
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 359.84
ACD/KOC (pH 7.4): 2333.60
Polar Surface Area: 77 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 293.8±7.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 4.19E-013 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):  1.836
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0638
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1385
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2328
 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):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 20.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  2.84E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9178 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.018E+005
      Log Koc:  5.604 

 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 = 2.336 (BCF = 216.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.174E+014  hours   (2.572E+013 days)
    Half-Life from Model Lake : 6.735E+015  hours   (2.806E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       5.06e-005       2.01         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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