ChemSpider 2D Image | 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1H-benzimidazol-2-ol | C14H21N3O3

4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1H-benzimidazol-2-ol

  • Molecular FormulaC14H21N3O3
  • Average mass279.335 Da
  • Monoisotopic mass279.158295 Da
  • ChemSpider ID5036068

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2H-Benzimidazol-2-one, 4-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,3-dihydro- [ACD/Index Name]
4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1H-benzimidazol-2-ol
(-)-CGP-12177
[3H](-)CGP 12177
4-(3-tert-Butylamino-2-hydroxy-propoxy)-1,3-dihydro-benzoimidazol-2-one
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-1,3-benzodiazol-2-ol
More...

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

CGP-12177 [DBID]
Lopac-C-125 [DBID]
NCGC00015184-01 [DBID]
NCGC00025024-01 [DBID]
Tocris-1134 [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: 376.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.4±26.5 °C
Index of Refraction: 1.551
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 83 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 236.9±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  2938
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.778E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -15.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3958
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2126
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0185
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7223 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.96
      Log Koc:  1.175 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+014  hours   (7.55E+012 days)
    Half-Life from Model Lake : 1.977E+015  hours   (8.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.14e-009       0.95         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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