ChemSpider 2D Image | 1-{1-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]piperidin-4-yl}-1H-benzimidazol-2-ol | C23H29N3O4

1-{1-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]piperidin-4-yl}-1H-benzimidazol-2-ol

  • Molecular FormulaC23H29N3O4
  • Average mass411.494 Da
  • Monoisotopic mass411.215820 Da
  • ChemSpider ID139771

More details:

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

1-{1-[1-(3,4-Dimethoxyphenyl)-1-hydroxy-2-propanyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-{1-[1-(3,4-Dimethoxyphenyl)-1-hydroxy-2-propanyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{1-[1-(3,4-Diméthoxyphényl)-1-hydroxy-2-propanyl]-4-pipéridinyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-{1-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]piperidin-4-yl}-1H-benzimidazol-2-ol
2H-Benzimidazol-2-one, 1-[1-[2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methylethyl]-4-piperidinyl]-1,3-dihydro- [ACD/Index Name]
(-)1-{1-[2-(3,4-Dimethoxy-phenyl)-2-hydroxy-1-methyl-ethyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one
(+)1-{1-[2-(3,4-Dimethoxy-phenyl)-2-hydroxy-1-methyl-ethyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one
(±)1-{1-[2-(3,4-Dimethoxy-phenyl)-2-hydroxy-1-methyl-ethyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one
74178-99-7 [RN]
85984-40-3 [RN]

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

KF 4307 [DBID]
KF-4307 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 8.13
ACD/KOC (pH 7.4): 68.78
Polar Surface Area: 74 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 332.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-015  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  48.41
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.094E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -17.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.6357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0787  (months      )
   Biowin4 (Primary Survey Model) :   3.2497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0444
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2301
 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):  1.26E-010 Pa (9.48E-013 mm Hg)
  Log Koa (Koawin est  ): 19.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+004 
       Octanol/air (Koa) model:  6.68E+006 
   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 = 201.1834 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2223
      Log Koc:  3.347 

 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 = 0.210 (BCF = 1.62)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+016  hours   (5.144E+014 days)
    Half-Life from Model Lake : 1.347E+017  hours   (5.612E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.06e-006       1.28         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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