ChemSpider 2D Image | 1-(1-{(2R)-2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-2-hydroxyethyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one | C22H25N3O4

1-(1-{(2R)-2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-2-hydroxyethyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID13085417

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(1-{(2R)-2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-2-hydroxyethyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-(1-{(2R)-2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-2-hydroxyethyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-(1-{(2R)-2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-2-hydroxyéthyl}-4-pipéridinyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1-[1-[(2R)-2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-hydroxyethyl]-4-piperidinyl]-1,3-dihydro- [ACD/Index Name]
3-[1-[(2R)-2-[(3S)-2,3-Dihydro-1,4-benzodioxin-3-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.41
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 38.25
ACD/KOC (pH 7.4): 348.30
Polar Surface Area: 74 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 300.8±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) =  2.11
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-015  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  3.845
       log Kow used: 3.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.586E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (exp database)
  Log Kaw used:  -17.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7766
   Biowin2 (Non-Linear Model)     :   0.6867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1142  (months      )
   Biowin4 (Primary Survey Model) :   3.2729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1744
 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):  9.61E-011 Pa (7.21E-013 mm Hg)
  Log Koa (Koawin est  ): 21.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  4.2E+008 
   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 = 189.1522 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  1463
      Log Koc:  3.165 

 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 = 1.291 (BCF = 19.55)
       log Kow used: 3.43 (expkow database)

 Volatilization from Water:
    Henry LC:  3.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.024E+016  hours   (1.26E+015 days)
    Half-Life from Model Lake : 3.299E+017  hours   (1.375E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       3.86e-007       1.36         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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