ChemSpider 2D Image | 3-(5-Ethoxy-1H-benzoimidazol-2-yl-amino)propan-1-ol | C12H17N3O2

3-(5-Ethoxy-1H-benzoimidazol-2-yl-amino)propan-1-ol

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID1554358

More details:






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

1-Propanol, 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]- [ACD/Index Name]
3-(5-Ethoxy-1H-benzoimidazol-2-yl-amino)propan-1-ol
3-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
3-[(5-ethoxy-1H-benzimidazol-2-yl)amino]propan-1-ol
3-[(6-Ethoxy-1H-benzimidazol-2-yl)amino]-1-propanol [ACD/IUPAC Name]
3-[(6-Ethoxy-1H-benzimidazol-2-yl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(6-Éthoxy-1H-benzimidazol-2-yl)amino]-1-propanol [French] [ACD/IUPAC Name]
301163-46-2 [RN]
1-PROPANOL,3-[(6-ETHOXY-1H-BENZIMIDAZOL-2-YL)AMINO]-
3-((5-ethoxy-1H-benzo[d]imidazol-2-yl)amino)propan-1-ol
More...

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

MFCD00965585 [DBID]
BAS 00619342 [DBID]
MLS000526331 [DBID]
SMR000116805 [DBID]
ZINC02571466 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.3±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.6±30.4 °C
Index of Refraction: 1.658
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.88
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 99.54
Polar Surface Area: 70 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 185.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1452
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.269E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6924
   Biowin2 (Non-Linear Model)     :   0.7552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.2557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6071
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 14.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.4314 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.25
      Log Koc:  1.801 

 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 = -0.184 (BCF = 0.6542)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.237E+011  hours   (2.599E+010 days)
    Half-Life from Model Lake : 6.804E+012  hours   (2.835E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.13e-005       1.15         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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